6-[3-(4-phenylphenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]pyridin-3-ol

• ChemBase编号: 332967
• 分子式: C24H20N4O2
• 平均质量: 396.4412
• 单一同位素质量: 396.1586259
• SMILES: c12c(n[nH]c2CCN(C1)C(=O)c1ncc(cc1)O)c1ccc(cc1)c1ccccc1
• Canonical SMILES: Oc1ccc(nc1)C(=O)N1CCc2c(C1)c(n[nH]2)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C24H20N4O2/c29-19-10-11-22(25-14-19)24(30)28-13-12-21-20(15-28)23(27-26-21)18-8-6-17(7-9-18)16-4-2-1-3-5-16/h1-11,14,29H,12-13,15H2,(H,26,27)
• InChIKey: FTQDXWFDJIVPQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[3-(4-phenylphenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]pyridin-3-ol
• IUPAC传统名: 6-[3-(4-phenylphenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]pyridin-3-ol
• 别名: 6-[(3-biphenyl-4-yl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)carbonyl]pyridin-3-ol

理论计算性质

JChem

• Acid pKa: 7.81918
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.5738552
• LogD (pH = 7.4): 3.4391026
• Log P: 3.575997
• 摩尔折射率: 115.8797 cm^3
• 极化性: 46.004158 Å^3
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.39
• LOG S: -4.99
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 3