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

• ChemBase编号: 651861
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: c12c(NC(=O)CC1c1c(nc3c(c1)cc(cc3)C)O)n(nc2)CCC
• Canonical SMILES: CCCn1ncc2c1NC(=O)CC2c1cc2cc(C)ccc2nc1O
• InChI: InChI=1S/C19H20N4O2/c1-3-6-23-18-15(10-20-23)13(9-17(24)22-18)14-8-12-7-11(2)4-5-16(12)21-19(14)25/h4-5,7-8,10,13H,3,6,9H2,1-2H3,(H,21,25)(H,22,24)
• InChIKey: OGGDNMZEBPJJGS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.42452
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.2957592
• LogD (pH = 7.4): 3.2958493
• Log P: 3.2958915
• 摩尔折射率: 107.5157 cm^3
• 极化性: 37.143776 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: 2.68
• LOG S: -3.94
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 3