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

• ChemBase编号: 526754
• 分子式: C16H14N4O3
• 平均质量: 310.30736
• 单一同位素质量: 310.10659033
• SMILES: c12c(NC(=O)CC1c1c(nc3c(c1)cc(cc3)OC)O)n[nH]c2
• Canonical SMILES: COc1ccc2c(c1)cc(c(n2)O)C1CC(=O)Nc2c1c[nH]n2
• InChI: InChI=1S/C16H14N4O3/c1-23-9-2-3-13-8(4-9)5-11(16(22)18-13)10-6-14(21)19-15-12(10)7-17-20-15/h2-5,7,10H,6H2,1H3,(H,18,22)(H2,17,19,20,21)
• InChIKey: MYAOVQYLAMLTPC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 85.5093 cm^3
• 极化性: 32.459507 Å^3
• 极化表面积: 100.13 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 11.174218
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.1268716
• LogD (pH = 7.4): 2.126887
• Log P: 2.126959

Provided by Chembridge

• 极化表面积: 100.13 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 5
• 质子供体: 3
• Log P: 2.02
• LOG S: -3.19