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

• ChemBase编号: 227161
• 分子式: C25H34N4O4S
• 平均质量: 486.62686
• 单一同位素质量: 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

名称和登记号

名称

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

登记号

• PubChem SID: 164283071
• PubChem CID: 71754293

理论计算性质

• Acid pKa: 14.252547
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.8548441
• LogD (pH = 7.4): -0.46600527
• Log P: 1.4900082
• 摩尔折射率: 142.5749 cm^3
• 极化性: 52.733433 Å^3
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds