1-{3-[2-(2-hydroxyethyl)-3-oxo-1H,2H,3H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridin-6-yl]-3-oxopropyl}-6-methyl-1,2-dihydropyridin-2-one

• ChemBase编号: 416240
• 分子式: C17H22N4O4
• 平均质量: 346.38098
• 单一同位素质量: 346.1641052
• SMILES: c12c([nH]n(c1=O)CCO)CN(C(=O)CCn1c(=O)cccc1C)CC2
• Canonical SMILES: OCCn1[nH]c2c(c1=O)CCN(C2)C(=O)CCn1c(C)cccc1=O
• InChI: InChI=1S/C17H22N4O4/c1-12-3-2-4-16(24)20(12)8-6-15(23)19-7-5-13-14(11-19)18-21(9-10-22)17(13)25/h2-4,18,22H,5-11H2,1H3
• InChIKey: KNKRVVYOFOQLHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[2-(2-hydroxyethyl)-3-oxo-1H,2H,3H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridin-6-yl]-3-oxopropyl}-6-methyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-{3-[2-(2-hydroxyethyl)-3-oxo-1H,4H,5H,7H-pyrazolo[3,4-c]pyridin-6-yl]-3-oxopropyl}-6-methylpyridin-2-one
• 别名: 2-(2-hydroxyethyl)-6-[3-(6-methyl-2-oxopyridin-1(2H)-yl)propanoyl]-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: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.8794819
• LogD (pH = 7.4): -1.8794818
• Log P: -1.8794818
• 摩尔折射率: 105.7183 cm^3
• 极化性: 34.591568 Å^3
• 极化表面积: 93.19 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.47
• LOG S: -2.63
• 极化表面积: 100.33 Å^2
• 可自由旋转的化学键: 5