N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-3-(4-methoxyphenyl)-1-methyl-1H-pyrazole-5-carboxamide

• ChemBase ID: 226683
• Molecular Formular: C22H30N4O2
• Molecular Mass: 382.4992
• Monoisotopic Mass: 382.23687622
• SMILES: c1(n(nc(c1)c1ccc(cc1)OC)C)C(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: COc1ccc(cc1)c1nn(c(c1)C(=O)NC[C@@H]1CCCN2[C@@H]1CCCC2)C
• InChI: InChI=1S/C22H30N4O2/c1-25-21(14-19(24-25)16-8-10-18(28-2)11-9-16)22(27)23-15-17-6-5-13-26-12-4-3-7-20(17)26/h8-11,14,17,20H,3-7,12-13,15H2,1-2H3,(H,23,27)/t17-,20+/m0/s1
• InChIKey: GVSGTFNQYPQSJK-FXAWDEMLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-3-(4-methoxyphenyl)-1-methyl-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-5-(4-methoxyphenyl)-2-methylpyrazole-3-carboxamide

Database IDs

• PubChem SID: 164282593
• PubChem CID: 71753840

CALCULATED PROPERTIES

• Acid pKa: 14.677598
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.65935254
• LogD (pH = 7.4): 0.670928
• Log P: 2.7099247
• Molar Refractivity: 122.0239 cm^3
• Polarizability: 43.690624 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds