N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-1,3-dimethyl-6-phenyl-1H-pyrazolo[3,4-b]pyridine-4-carboxamide

• ChemBase编号: 226789
• 分子式: C25H31N5O
• 平均质量: 417.54654
• 单一同位素质量: 417.25286064
• SMILES: c12c(c(cc(n2)c2ccccc2)C(=O)NC[C@H]2[C@@H]3N(CCC2)CCCC3)c(nn1C)C
• Canonical SMILES: O=C(c1cc(nc2c1c(C)nn2C)c1ccccc1)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C25H31N5O/c1-17-23-20(15-21(18-9-4-3-5-10-18)27-24(23)29(2)28-17)25(31)26-16-19-11-8-14-30-13-7-6-12-22(19)30/h3-5,9-10,15,19,22H,6-8,11-14,16H2,1-2H3,(H,26,31)/t19-,22+/m0/s1
• InChIKey: FKPCXJVUIYQVBY-SIKLNZKXSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-1,3-dimethyl-6-phenyl-1H-pyrazolo[3,4-b]pyridine-4-carboxamide
• IUPAC传统名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-1,3-dimethyl-6-phenylpyrazolo[3,4-b]pyridine-4-carboxamide

登记号

• PubChem SID: 164282699
• PubChem CID: 71753941

理论计算性质

• Acid pKa: 14.846656
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.10826194
• LogD (pH = 7.4): 1.2558404
• Log P: 3.2476325
• 摩尔折射率: 134.3981 cm^3
• 极化性: 48.913685 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4
• 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