N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-1-(1,1-dioxo-1λ6-thiolan-3-yl)-5-(4-methoxyphenyl)-1H-pyrazole-3-carboxamide

• ChemBase ID: 227161
• Molecular Formular: C25H34N4O4S
• Molecular Mass: 486.62686
• Monoisotopic Mass: 486.23007659
• SMILES: n1(nc(cc1c1ccc(cc1)OC)C(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2)C1CS(=O)(=O)CC1
• Canonical SMILES: COc1ccc(cc1)c1cc(nn1C1CCS(=O)(=O)C1)C(=O)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C25H34N4O4S/c1-33-21-9-7-18(8-10-21)24-15-22(27-29(24)20-11-14-34(31,32)17-20)25(30)26-16-19-5-4-13-28-12-3-2-6-23(19)28/h7-10,15,19-20,23H,2-6,11-14,16-17H2,1H3,(H,26,30)/t19-,20?,23+/m0/s1
• InChIKey: CJKOZYLAMNPKQZ-HDQKBQCZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-1-(1,1-dioxo-1λ^6-thiolan-3-yl)-5-(4-methoxyphenyl)-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-1-(1,1-dioxo-1λ^6-thiolan-3-yl)-5-(4-methoxyphenyl)pyrazole-3-carboxamide

Database IDs

• PubChem SID: 164283071
• PubChem CID: 71754293

CALCULATED PROPERTIES

• Acid pKa: 14.252547
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.8548441
• LogD (pH = 7.4): -0.46600527
• Log P: 1.4900082
• Molar Refractivity: 142.5749 cm^3
• Polarizability: 52.733433 Å^3
• Polar Surface Area: 93.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds