6-[(6-ethoxyquinolin-2-yl)methyl]-2-(2-hydroxyethyl)-1H,2H,3H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridin-3-one

• ChemBase编号: 586688
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: c12c([nH]n(c1=O)CCO)CN(Cc1nc3c(cc(cc3)OCC)cc1)CC2
• Canonical SMILES: OCCn1[nH]c2c(c1=O)CCN(C2)Cc1ccc2c(n1)ccc(c2)OCC
• InChI: InChI=1S/C20H24N4O3/c1-2-27-16-5-6-18-14(11-16)3-4-15(21-18)12-23-8-7-17-19(13-23)22-24(9-10-25)20(17)26/h3-6,11,22,25H,2,7-10,12-13H2,1H3
• InChIKey: XCURMZDRYZSWKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(6-ethoxyquinolin-2-yl)methyl]-2-(2-hydroxyethyl)-1H,2H,3H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridin-3-one
• IUPAC传统名: 6-[(6-ethoxyquinolin-2-yl)methyl]-2-(2-hydroxyethyl)-1H,4H,5H,7H-pyrazolo[3,4-c]pyridin-3-one
• 别名: 6-[(6-ethoxyquinolin-2-yl)methyl]-2-(2-hydroxyethyl)-1,2,4,5,6,7-hexahydro-3H-pyrazolo[3,4-c]pyridin-3-one

理论计算性质

JChem

• Acid pKa: 15.523904
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.2841036
• LogD (pH = 7.4): 0.6330825
• Log P: 0.6754078
• 摩尔折射率: 113.7692 cm^3
• 极化性: 40.65987 Å^3
• 极化表面积: 77.93 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.64
• LOG S: -3.29
• 极化表面积: 83.38 Å^2
• 可自由旋转的化学键: 6