4-(1H-indol-4-yl)-1-phenyl-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase编号: 768950
• 分子式: C20H16N4O
• 平均质量: 328.36724
• 单一同位素质量: 328.13241115
• SMILES: c12c(C(c3c4c([nH]cc4)ccc3)CC(=O)N2)cnn1c1ccccc1
• Canonical SMILES: O=C1Nc2n(ncc2C(C1)c1cccc2c1cc[nH]2)c1ccccc1
• InChI: InChI=1S/C20H16N4O/c25-19-11-16(14-7-4-8-18-15(14)9-10-21-18)17-12-22-24(20(17)23-19)13-5-2-1-3-6-13/h1-10,12,16,21H,11H2,(H,23,25)
• InChIKey: AMYNXFOCWUWWCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-indol-4-yl)-1-phenyl-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
• IUPAC传统名: 4-(1H-indol-4-yl)-1-phenyl-4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• 别名: 4-(1H-indol-4-yl)-1-phenyl-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one

理论计算性质

JChem

• Acid pKa: 12.958403
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.2112908
• LogD (pH = 7.4): 3.211312
• Log P: 3.2113135
• 摩尔折射率: 97.531 cm^3
• 极化性: 38.234753 Å^3
• 极化表面积: 62.71 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.08
• LOG S: -4.22
• 极化表面积: 62.71 Å^2
• 可自由旋转的化学键: 2