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

• ChemBase编号: 706890
• 分子式: C16H14N4O
• 平均质量: 278.30856
• 单一同位素质量: 278.11676109
• SMILES: c12c(NC(=O)CC1c1c3c(cncc3)ccc1)n(nc2)C
• Canonical SMILES: O=C1CC(c2cccc3c2ccnc3)c2c(N1)n(C)nc2
• InChI: InChI=1S/C16H14N4O/c1-20-16-14(9-18-20)13(7-15(21)19-16)12-4-2-3-10-8-17-6-5-11(10)12/h2-6,8-9,13H,7H2,1H3,(H,19,21)
• InChIKey: PKKRGVREORCXGO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.287351
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1041456
• LogD (pH = 7.4): 1.2245551
• Log P: 1.2263973
• 摩尔折射率: 91.2795 cm^3
• 极化性: 31.092442 Å^3
• 极化表面积: 59.81 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: 3
• 质子供体: 1
• Log P: 0.82
• LOG S: -1.93
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 1