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

• ChemBase编号: 227168
• 分子式: C23H30N4O
• 平均质量: 378.5105
• 单一同位素质量: 378.2419616
• SMILES: c1(n(nc(c1)C1CC1)c1ccccc1)C(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: O=C(c1cc(nn1c1ccccc1)C1CC1)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C23H30N4O/c28-23(24-16-18-7-6-14-26-13-5-4-10-21(18)26)22-15-20(17-11-12-17)25-27(22)19-8-2-1-3-9-19/h1-3,8-9,15,17-18,21H,4-7,10-14,16H2,(H,24,28)/t18-,21+/m0/s1
• InChIKey: GENUXBKUUBWJKY-GHTZIAJQSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-3-cyclopropyl-1-phenyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-5-cyclopropyl-2-phenylpyrazole-3-carboxamide

登记号

• PubChem SID: 164283078
• PubChem CID: 71754300

理论计算性质

• Acid pKa: 14.395211
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.03633824
• LogD (pH = 7.4): 1.3718269
• Log P: 3.403645
• 摩尔折射率: 112.2455 cm^3
• 极化性: 43.452377 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5
• 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