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

• ChemBase编号: 840833
• 分子式: C21H16N4O2
• 平均质量: 356.37734
• 单一同位素质量: 356.12732577
• SMILES: c12c(n[nH]c1c1ccccc1)NC(=O)CC2c1nc2c(O)cccc2cc1
• Canonical SMILES: O=C1Nc2n[nH]c(c2C(C1)c1ccc2c(n1)c(O)ccc2)c1ccccc1
• InChI: InChI=1S/C21H16N4O2/c26-16-8-4-7-13-9-10-15(22-19(13)16)14-11-17(27)23-21-18(14)20(24-25-21)12-5-2-1-3-6-12/h1-10,14,26H,11H2,(H2,23,24,25,27)
• InChIKey: AKFSLKRVJMJKMD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.317878
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.3783522
• LogD (pH = 7.4): 3.3819132
• Log P: 3.3872824
• 摩尔折射率: 103.3484 cm^3
• 极化性: 40.91825 Å^3
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 3.77
• LOG S: -4.44
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 2