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

• ChemBase ID: 227514
• Molecular Formular: C20H26N4O
• Molecular Mass: 338.44664
• Monoisotopic Mass: 338.21066147
• SMILES: c1(cc(n[nH]1)c1ccccc1)C(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: O=C(c1[nH]nc(c1)c1ccccc1)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C20H26N4O/c25-20(18-13-17(22-23-18)15-7-2-1-3-8-15)21-14-16-9-6-12-24-11-5-4-10-19(16)24/h1-3,7-8,13,16,19H,4-6,9-12,14H2,(H,21,25)(H,22,23)/t16-,19+/m0/s1
• InChIKey: CBTDZZQHBUWVLX-QFBILLFUSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164283424
• PubChem CID: 71754644

CALCULATED PROPERTIES

• Acid pKa: 9.128441
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.62517875
• LogD (pH = 7.4): 0.70165855
• Log P: 2.0244422
• Molar Refractivity: 100.3447 cm^3
• Polarizability: 39.42847 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds