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

• ChemBase ID: 227274
• Molecular Formular: C19H26N4OS
• Molecular Mass: 358.50094
• Monoisotopic Mass: 358.18273247
• SMILES: c1(n(nc(c1)c1sccc1)C)C(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: O=C(c1cc(nn1C)c1cccs1)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C19H26N4OS/c1-22-17(12-15(21-22)18-8-5-11-25-18)19(24)20-13-14-6-4-10-23-9-3-2-7-16(14)23/h5,8,11-12,14,16H,2-4,6-7,9-10,13H2,1H3,(H,20,24)/t14-,16+/m0/s1
• InChIKey: NCULNSVMLLNEEF-GOEBONIOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164283184
• PubChem CID: 71754404

CALCULATED PROPERTIES

• Acid pKa: 14.628108
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.7238895
• LogD (pH = 7.4): 0.60804826
• Log P: 2.644744
• Molar Refractivity: 112.4506 cm^3
• Polarizability: 39.837635 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