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

• ChemBase编号: 327135
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: c12c(nn(c2C)CCC)NC(=O)CC1c1nc2c(c(c1)O)cccc2
• Canonical SMILES: CCCn1nc2c(c1C)C(CC(=O)N2)c1cc(O)c2c(n1)cccc2
• InChI: InChI=1S/C19H20N4O2/c1-3-8-23-11(2)18-13(9-17(25)21-19(18)22-23)15-10-16(24)12-6-4-5-7-14(12)20-15/h4-7,10,13H,3,8-9H2,1-2H3,(H,20,24)(H,21,22,25)
• InChIKey: NQOPHJKVLLMODH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.030192
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.022456
• LogD (pH = 7.4): 3.0216238
• Log P: 3.0226238
• 摩尔折射率: 107.973 cm^3
• 极化性: 37.141693 Å^3
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.88
• LOG S: -4.2
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 3