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

• ChemBase编号: 434455
• 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)c1n[nH]c(c1)c1ccccc1)CC2
• Canonical SMILES: OCCn1[nH]c2c(c1=O)CCN(C2)C(=O)c1n[nH]c(c1)c1ccccc1
• InChI: InChI=1S/C18H19N5O3/c24-9-8-23-17(25)13-6-7-22(11-16(13)21-23)18(26)15-10-14(19-20-15)12-4-2-1-3-5-12/h1-5,10,21,24H,6-9,11H2,(H,19,20)
• InChIKey: QMYTYWZTPNMYFT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.034038
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.149013
• LogD (pH = 7.4): -0.1499818
• Log P: -0.14899895
• 摩尔折射率: 107.8165 cm^3
• 极化性: 36.930626 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: -0.44
• LOG S: -2.71
• 极化表面积: 107.01 Å^2
• 可自由旋转的化学键: 4