6-(1,5-dimethyl-1H-indole-2-carbonyl)-2-(2-hydroxyethyl)-1H,2H,3H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridin-3-one

• ChemBase编号: 540881
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: c1(n(c2c(c1)cc(cc2)C)C)C(=O)N1Cc2c(c(=O)n([nH]2)CCO)CC1
• Canonical SMILES: OCCn1[nH]c2c(c1=O)CCN(C2)C(=O)c1cc2c(n1C)ccc(c2)C
• InChI: InChI=1S/C19H22N4O3/c1-12-3-4-16-13(9-12)10-17(21(16)2)19(26)22-6-5-14-15(11-22)20-23(7-8-24)18(14)25/h3-4,9-10,20,24H,5-8,11H2,1-2H3
• InChIKey: AEJFOENZSAZTPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(1,5-dimethyl-1H-indole-2-carbonyl)-2-(2-hydroxyethyl)-1H,2H,3H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridin-3-one
• IUPAC传统名: 6-(1,5-dimethylindole-2-carbonyl)-2-(2-hydroxyethyl)-1H,4H,5H,7H-pyrazolo[3,4-c]pyridin-3-one
• 别名: 6-[(1,5-dimethyl-1H-indol-2-yl)carbonyl]-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: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.3496007
• LogD (pH = 7.4): 0.34960082
• Log P: 0.34960082
• 摩尔折射率: 110.3893 cm^3
• 极化性: 37.895275 Å^3
• 极化表面积: 77.81 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: 3
• 质子供体: 2
• Log P: 0.16
• LOG S: -3.23
• 极化表面积: 83.26 Å^2
• 可自由旋转的化学键: 3