4-(1H-indol-4-yl)-3-phenyl-2H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase编号: 605708
• 分子式: C20H16N4O
• 平均质量: 328.36724
• 单一同位素质量: 328.13241115
• SMILES: c12c(n[nH]c1c1ccccc1)NC(=O)CC2c1c2c([nH]cc2)ccc1
• Canonical SMILES: O=C1Nc2n[nH]c(c2C(C1)c1cccc2c1cc[nH]2)c1ccccc1
• InChI: InChI=1S/C20H16N4O/c25-17-11-15(13-7-4-8-16-14(13)9-10-21-16)18-19(23-24-20(18)22-17)12-5-2-1-3-6-12/h1-10,15,21H,11H2,(H2,22,23,24,25)
• InChIKey: QHRRPQUHXBWKKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-indol-4-yl)-3-phenyl-2H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
• IUPAC传统名: 4-(1H-indol-4-yl)-3-phenyl-2H,4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• 别名: 4-(1H-indol-4-yl)-3-phenyl-2,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one

理论计算性质

JChem

• Acid pKa: 11.299309
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 3.5020587
• LogD (pH = 7.4): 3.5020192
• Log P: 3.5020719
• 摩尔折射率: 98.9306 cm^3
• 极化性: 38.93532 Å^3
• 极化表面积: 73.57 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: 3
• Log P: 3.82
• LOG S: -4.86
• 极化表面积: 73.57 Å^2
• 可自由旋转的化学键: 2