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

• ChemBase编号: 612607
• 分子式: C15H13N5O3S
• 平均质量: 343.36042
• 单一同位素质量: 343.0739103
• SMILES: c12c(C(c3c4nsnc4ccc3)CC(=O)N2)c(nn1CC(=O)O)C
• Canonical SMILES: O=C1CC(c2cccc3c2nsn3)c2c(N1)n(CC(=O)O)nc2C
• InChI: InChI=1S/C15H13N5O3S/c1-7-13-9(8-3-2-4-10-14(8)19-24-18-10)5-11(21)16-15(13)20(17-7)6-12(22)23/h2-4,9H,5-6H2,1H3,(H,16,21)(H,22,23)
• InChIKey: AKEHUYHOEAEBDN-UHFFFAOYSA-N

名称和登记号

名称

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

Provided by Chembridge

• 极化表面积: 110.0 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 6
• 质子供体: 2
• Log P: 1.31
• LOG S: -2.83

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 3.6058943
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.73270255
• LogD (pH = 7.4): -2.1509619
• Log P: 0.9852102
• 摩尔折射率: 98.1447 cm^3
• 极化性: 33.22653 Å^3
• 极化表面积: 110.0 Å^2