4-(3,4-diethoxybenzoyl)-2H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase编号: 682681
• 分子式: C17H19N3O4
• 平均质量: 329.35046
• 单一同位素质量: 329.1375561
• SMILES: c12c(NC(=O)CC1C(=O)c1cc(c(cc1)OCC)OCC)n[nH]c2
• Canonical SMILES: CCOc1cc(ccc1OCC)C(=O)C1CC(=O)Nc2c1c[nH]n2
• InChI: InChI=1S/C17H19N3O4/c1-3-23-13-6-5-10(7-14(13)24-4-2)16(22)11-8-15(21)19-17-12(11)9-18-20-17/h5-7,9,11H,3-4,8H2,1-2H3,(H2,18,19,20,21)
• InChIKey: RCWFEWZBHLSUGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3,4-diethoxybenzoyl)-2H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
• IUPAC传统名: 4-(3,4-diethoxybenzoyl)-2H,4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• 别名: 4-(3,4-diethoxybenzoyl)-2,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one

理论计算性质

JChem

• Acid pKa: 10.198619
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.7904876
• LogD (pH = 7.4): 1.7898211
• Log P: 1.7905173
• 摩尔折射率: 90.6674 cm^3
• 极化性: 33.3806 Å^3
• 极化表面积: 93.31 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.14
• LOG S: -3.43
• 极化表面积: 93.31 Å^2
• 可自由旋转的化学键: 6