4-(8-hydroxyquinolin-2-yl)-2H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase编号: 556646
• 分子式: C15H12N4O2
• 平均质量: 280.28138
• 单一同位素质量: 280.09602564
• SMILES: c12c(NC(=O)CC1c1nc3c(O)cccc3cc1)n[nH]c2
• Canonical SMILES: O=C1Nc2n[nH]cc2C(C1)c1ccc2c(n1)c(O)ccc2
• InChI: InChI=1S/C15H12N4O2/c20-12-3-1-2-8-4-5-11(17-14(8)12)9-6-13(21)18-15-10(9)7-16-19-15/h1-5,7,9,20H,6H2,(H2,16,18,19,21)
• InChIKey: JJEZIELKHAUWMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(8-hydroxyquinolin-2-yl)-2H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
• IUPAC传统名: 4-(8-hydroxyquinolin-2-yl)-2H,4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• 别名: 4-(8-hydroxyquinolin-2-yl)-2,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one

理论计算性质

JChem

• Acid pKa: 9.319703
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.8111128
• LogD (pH = 7.4): 1.8147079
• Log P: 1.820056
• 摩尔折射率: 78.3347 cm^3
• 极化性: 29.939466 Å^3
• 极化表面积: 90.9 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: 4
• 质子供体: 3
• Log P: 1.67
• LOG S: -2.09
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 1