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

• ChemBase ID: 226732
• Molecular Formular: C21H27ClN4O
• Molecular Mass: 386.91828
• Monoisotopic Mass: 386.18733918
• SMILES: c1(n(nc(c1)c1cc(Cl)ccc1)C)C(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: Clc1cccc(c1)c1nn(c(c1)C(=O)NC[C@@H]1CCCN2[C@@H]1CCCC2)C
• InChI: InChI=1S/C21H27ClN4O/c1-25-20(13-18(24-25)15-6-4-8-17(22)12-15)21(27)23-14-16-7-5-11-26-10-3-2-9-19(16)26/h4,6,8,12-13,16,19H,2-3,5,7,9-11,14H2,1H3,(H,23,27)/t16-,19+/m0/s1
• InChIKey: PZTOTEPCRWBGJJ-QFBILLFUSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164282642
• PubChem CID: 71753886

CALCULATED PROPERTIES

• Acid pKa: 14.674115
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.10242018
• LogD (pH = 7.4): 1.4328405
• Log P: 3.4716406
• Molar Refractivity: 120.3655 cm^3
• Polarizability: 43.03335 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