1-{4-[4-benzyl-3-(1,4'-bipiperidin-1'-ylcarbonyl)-5-methyl-1H-pyrazol-1-yl]phenyl}-3-(pyridin-3-ylmethyl)urea
- Iupac Name：(3R)-7-hydroxy-N-[(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
- CAS No.: 361444-66-8
- Molecular Weight：465.62756
- Modify Date.: 2022-02-11 22:23
1. Names and Identifiers
- 1.1 Name
- 1-{4-[4-benzyl-3-(1,4'-bipiperidin-1'-ylcarbonyl)-5-methyl-1H-pyrazol-1-yl]phenyl}-3-(pyridin-3-ylmethyl)urea
- 1.2 CAS No.
- 361444-66-8
- 1.3 CID
- 9956146
- 1.4 Molecular Formula
- C25H34ClN5O5S (isomer)
- 1.5 Inchi
- InChI=1S/C28H39N3O3/c1-18(2)26(30-27(34)25-13-20-8-9-24(33)12-21(20)15-29-25)17-31-11-10-28(4,19(3)16-31)22-6-5-7-23(32)14-22/h5-9,12,14,18-19,25-26,29,32-33H,10-11,13,15-17H2,1-4H3,(H,30,34)/t19-,25+,26+,28+/m0/s1
- 1.6 InChkey
- ZLVXBBHTMQJRSX-VMGNSXQWSA-N
- 1.7 Canonical Smiles
- CC1CN(CCC1(C)C2=CC(=CC=C2)O)CC(C(C)C)NC(=O)C3CC4=C(CN3)C=C(C=C4)O
- 1.8 Isomers Smiles
- C[C@H]1CN(CC[C@@]1(C)C2=CC(=CC=C2)O)C[C@H](C(C)C)NC(=O)[C@H]3CC4=C(CN3)C=C(C=C4)O
3. MSDS
2.Hazard identification
2.1 Classification of the substance or mixture
no data available
2.2 GHS label elements, including precautionary statements
| Pictogram(s) | no data available |
| Signal word | no data available |
| Hazard statement(s) | no data available |
| Precautionary statement(s) | |
| Prevention | no data available |
| Response | no data available |
| Storage | no data available |
| Disposal | no data available |
2.3 Other hazards which do not result in classification
no data available
4. Computational chemical data
- Molecular Weight: 465.62756g/mol
- Molecular Formula: C25H34ClN5O5S
- Compound Is Canonicalized: True
- XLogP3-AA: 4.6
- Exact Mass: 465.29914211
- Monoisotopic Mass: 465.29914211
- Complexity: 688
- Rotatable Bond Count: 6
- Hydrogen Bond Donor Count: 4
- Hydrogen Bond Acceptor Count: 5
- Topological Polar Surface Area: 84.8
- Heavy Atom Count: 34
- Defined Atom Stereocenter Count: 4
- Undefined Atom Stereocenter Count: 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Isotope Atom Count: 0
- Covalently-Bonded Unit Count: 1
- CACTVS Substructure Key Fingerprint: AAADcfB7MAAAAAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAACxQAAAHgAQCAAADyzBmAQyBoPAAgCIAiFSEACCAAAgIAAIiIGODIgIZjKCkTOUcAhk1hGImAe4yPCPoAABAAAQAABAAAIAACAAAAAAAAAAAA==
6. Realated Product Infomation
![1-{4-[4-benzyl-3-(1,4'-bipiperidin-1'-ylcarbonyl)-5-methyl-1H-pyrazol-1-yl]phenyl}-3-(pyridin-3-ylmethyl)urea structure](https://img1.guidechem.com/images/no.gif)
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