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

• ChemBase ID: 227168
• Molecular Formular: C23H30N4O
• Molecular Mass: 378.5105
• Monoisotopic Mass: 378.2419616
• SMILES: c1(n(nc(c1)C1CC1)c1ccccc1)C(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: O=C(c1cc(nn1c1ccccc1)C1CC1)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C23H30N4O/c28-23(24-16-18-7-6-14-26-13-5-4-10-21(18)26)22-15-20(17-11-12-17)25-27(22)19-8-2-1-3-9-19/h1-3,8-9,15,17-18,21H,4-7,10-14,16H2,(H,24,28)/t18-,21+/m0/s1
• InChIKey: GENUXBKUUBWJKY-GHTZIAJQSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164283078
• PubChem CID: 71754300

CALCULATED PROPERTIES

• Acid pKa: 14.395211
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.03633824
• LogD (pH = 7.4): 1.3718269
• Log P: 3.403645
• Molar Refractivity: 112.2455 cm^3
• Polarizability: 43.452377 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds