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

• ChemBase编号: 527873
• 分子式: C18H19N5O3
• 平均质量: 353.37516
• 单一同位素质量: 353.14878949
• SMILES: c12c([nH]n(c1=O)CCO)CN(C(=O)c1ccc(c3n[nH]cc3)cc1)CC2
• Canonical SMILES: OCCn1[nH]c2c(c1=O)CCN(C2)C(=O)c1ccc(cc1)c1n[nH]cc1
• InChI: InChI=1S/C18H19N5O3/c24-10-9-23-18(26)14-6-8-22(11-16(14)21-23)17(25)13-3-1-12(2-4-13)15-5-7-19-20-15/h1-5,7,21,24H,6,8-11H2,(H,19,20)
• InChIKey: UURAHUQXMCXVEM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.690182
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.06914866
• LogD (pH = 7.4): -0.069001965
• Log P: -0.06900007
• 摩尔折射率: 107.939 cm^3
• 极化性: 36.926353 Å^3
• 极化表面积: 101.56 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.35
• LOG S: -2.79
• 极化表面积: 107.01 Å^2
• 可自由旋转的化学键: 4