2-[4-(2,4-diethoxy-3-methylphenyl)-3-methyl-6-oxo-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-1-yl]acetic acid

• ChemBase编号: 770026
• 分子式: C20H25N3O5
• 平均质量: 387.4296
• 单一同位素质量: 387.17942092
• SMILES: c12c(c(nn1CC(=O)O)C)C(c1c(c(c(cc1)OCC)C)OCC)CC(=O)N2
• Canonical SMILES: CCOc1c(ccc(c1C)OCC)C1CC(=O)Nc2c1c(C)nn2CC(=O)O
• InChI: InChI=1S/C20H25N3O5/c1-5-27-15-8-7-13(19(11(15)3)28-6-2)14-9-16(24)21-20-18(14)12(4)22-23(20)10-17(25)26/h7-8,14H,5-6,9-10H2,1-4H3,(H,21,24)(H,25,26)
• InChIKey: BZBDFMKLGYZGSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(2,4-diethoxy-3-methylphenyl)-3-methyl-6-oxo-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-1-yl]acetic acid
• IUPAC传统名: [4-(2,4-diethoxy-3-methylphenyl)-3-methyl-6-oxo-4H,5H,7H-pyrazolo[3,4-b]pyridin-1-yl]acetic acid
• 别名: [4-(2,4-diethoxy-3-methylphenyl)-3-methyl-6-oxo-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-b]pyridin-1-yl]acetic acid

理论计算性质

JChem

• LogD (pH = 5.5): -0.29407766
• LogD (pH = 7.4): -1.4682602
• Log P: 1.6392556
• 摩尔折射率: 115.1271 cm^3
• 极化性: 39.22535 Å^3
• 极化表面积: 102.68 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 3.3190193
• 质子受体: 6
• 质子供体: 2

Provided by Chembridge

• Log P: 2.41
• LOG S: -4.09
• 极化表面积: 102.68 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 6
• 质子供体: 2