4-[2-(2-hydroxyethyl)-3-oxo-1H,2H,3H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridine-6-carbonyl]-1,2-dihydroquinolin-2-one

• ChemBase编号: 849074
• 分子式: C18H18N4O4
• 平均质量: 354.35992
• 单一同位素质量: 354.13280508
• SMILES: c12c([nH]n(c1=O)CCO)CN(C(=O)c1c3c([nH]c(=O)c1)cccc3)CC2
• Canonical SMILES: OCCn1[nH]c2c(c1=O)CCN(C2)C(=O)c1cc(=O)[nH]c2c1cccc2
• InChI: InChI=1S/C18H18N4O4/c23-8-7-22-18(26)12-5-6-21(10-15(12)20-22)17(25)13-9-16(24)19-14-4-2-1-3-11(13)14/h1-4,9,20,23H,5-8,10H2,(H,19,24)
• InChIKey: OWESOHDDGTWVJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(2-hydroxyethyl)-3-oxo-1H,2H,3H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridine-6-carbonyl]-1,2-dihydroquinolin-2-one
• IUPAC传统名: 4-[2-(2-hydroxyethyl)-3-oxo-1H,4H,5H,7H-pyrazolo[3,4-c]pyridine-6-carbonyl]-1H-quinolin-2-one
• 别名: 4-{[2-(2-hydroxyethyl)-3-oxo-1,2,3,4,5,7-hexahydro-6H-pyrazolo[3,4-c]pyridin-6-yl]carbonyl}quinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.373654
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.9488596
• LogD (pH = 7.4): -0.9488594
• Log P: -0.9488589
• 摩尔折射率: 107.4516 cm^3
• 极化性: 35.25964 Å^3
• 极化表面积: 101.98 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: 4
• 质子供体: 3
• Log P: -0.31
• LOG S: -2.83
• 极化表面积: 111.19 Å^2
• 可自由旋转的化学键: 3