N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-3-(2-chlorophenyl)-1-methyl-1H-pyrazole-5-carboxamide

• ChemBase ID: 226864
• Molecular Formular: C21H27ClN4O
• Molecular Mass: 386.91828
• Monoisotopic Mass: 386.18733918
• SMILES: c1(cc(nn1C)c1c(Cl)cccc1)C(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: O=C(c1cc(nn1C)c1ccccc1Cl)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C21H27ClN4O/c1-25-20(13-18(24-25)16-8-2-3-9-17(16)22)21(27)23-14-15-7-6-12-26-11-5-4-10-19(15)26/h2-3,8-9,13,15,19H,4-7,10-12,14H2,1H3,(H,23,27)/t15-,19+/m0/s1
• InChIKey: QKAPSVNIWLLVGE-HNAYVOBHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-3-(2-chlorophenyl)-1-methyl-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-5-(2-chlorophenyl)-2-methylpyrazole-3-carboxamide

Database IDs

• PubChem SID: 164282774
• PubChem CID: 71754012

CALCULATED PROPERTIES

• Acid pKa: 14.662642
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.10258336
• LogD (pH = 7.4): 1.4334192
• Log P: 3.4716406
• Molar Refractivity: 120.3655 cm^3
• Polarizability: 43.047867 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds