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

• ChemBase编号: 629444
• 分子式: C14H12N4O
• 平均质量: 252.27128
• 单一同位素质量: 252.10111102
• SMILES: c12c(NC(=O)CC1c1c3c([nH]cc3)ccc1)n[nH]c2
• Canonical SMILES: O=C1Nc2n[nH]cc2C(C1)c1cccc2c1cc[nH]2
• InChI: InChI=1S/C14H12N4O/c19-13-6-10(11-7-16-18-14(11)17-13)8-2-1-3-12-9(8)4-5-15-12/h1-5,7,10,15H,6H2,(H2,16,17,18,19)
• InChIKey: BTNSGMRAWMDWMH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.5093565
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 1.9348316
• LogD (pH = 7.4): 1.9348131
• Log P: 1.9348454
• 摩尔折射率: 73.9169 cm^3
• 极化性: 27.921434 Å^3
• 极化表面积: 73.57 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 3
• Log P: 1.5
• LOG S: -2.32
• 极化表面积: 73.57 Å^2
• 可自由旋转的化学键: 1