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

• ChemBase编号: 516560
• 分子式: C17H21N3O3
• 平均质量: 315.36694
• 单一同位素质量: 315.15829155
• SMILES: c12c(NC(=O)CC1c1c(c(c(cc1)OCC)C)OCC)n[nH]c2
• Canonical SMILES: CCOc1c(C)c(OCC)ccc1C1CC(=O)Nc2c1c[nH]n2
• InChI: InChI=1S/C17H21N3O3/c1-4-22-14-7-6-11(16(10(14)3)23-5-2)12-8-15(21)19-17-13(12)9-18-20-17/h6-7,9,12H,4-5,8H2,1-3H3,(H2,18,19,20,21)
• InChIKey: DFAPMEVBUOPAMJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.509151
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.7477643
• LogD (pH = 7.4): 2.747746
• Log P: 2.7477782
• 摩尔折射率: 90.2952 cm^3
• 极化性: 33.21902 Å^3
• 极化表面积: 76.24 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: 2.9
• LOG S: -3.98
• 极化表面积: 76.24 Å^2
• 可自由旋转的化学键: 5