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

• ChemBase编号: 227117
• 分子式: C23H32N4O
• 平均质量: 380.52638
• 单一同位素质量: 380.25761166
• SMILES: c1(n(nc(c1)C(C)C)c1ccccc1)C(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: O=C(c1cc(nn1c1ccccc1)C(C)C)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C23H32N4O/c1-17(2)20-15-22(27(25-20)19-10-4-3-5-11-19)23(28)24-16-18-9-8-14-26-13-7-6-12-21(18)26/h3-5,10-11,15,17-18,21H,6-9,12-14,16H2,1-2H3,(H,24,28)/t18-,21+/m0/s1
• InChIKey: WNQHTYTWVLIATJ-GHTZIAJQSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164283027
• PubChem CID: 71754254

理论计算性质

• Acid pKa: 14.399369
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.50001514
• LogD (pH = 7.4): 1.8353869
• Log P: 3.8673708
• 摩尔折射率: 114.0477 cm^3
• 极化性: 44.186367 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