2-{3-methyl-4-[4-(2-methylpropyl)phenyl]-6-oxo-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-1-yl}acetic acid

• ChemBase编号: 667555
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: c12c(c(nn1CC(=O)O)C)C(CC(=O)N2)c1ccc(cc1)CC(C)C
• Canonical SMILES: CC(Cc1ccc(cc1)C1CC(=O)Nc2c1c(C)nn2CC(=O)O)C
• InChI: InChI=1S/C19H23N3O3/c1-11(2)8-13-4-6-14(7-5-13)15-9-16(23)20-19-18(15)12(3)21-22(19)10-17(24)25/h4-7,11,15H,8-10H2,1-3H3,(H,20,23)(H,24,25)
• InChIKey: QFYVDZKMOVZTME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-methyl-4-[4-(2-methylpropyl)phenyl]-6-oxo-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-1-yl}acetic acid
• IUPAC传统名: {3-methyl-4-[4-(2-methylpropyl)phenyl]-6-oxo-4H,5H,7H-pyrazolo[3,4-b]pyridin-1-yl}acetic acid
• 别名: [4-(4-isobutylphenyl)-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

• Acid pKa: 3.707341
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.91627246
• LogD (pH = 7.4): -0.5672798
• Log P: 2.5510726
• 摩尔折射率: 106.4541 cm^3
• 极化性: 35.978886 Å^3
• 极化表面积: 84.22 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: 3.21
• LOG S: -4.43
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 5