5-{3-tert-butyl-1-methyl-6-oxo-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-4-yl}thiophene-2-carboxylic acid

• ChemBase编号: 780068
• 分子式: C16H19N3O3S
• 平均质量: 333.40536
• 单一同位素质量: 333.11471248
• SMILES: c12c(n(nc1C(C)(C)C)C)NC(=O)CC2c1sc(cc1)C(=O)O
• Canonical SMILES: O=C1CC(c2ccc(s2)C(=O)O)c2c(N1)n(C)nc2C(C)(C)C
• InChI: InChI=1S/C16H19N3O3S/c1-16(2,3)13-12-8(9-5-6-10(23-9)15(21)22)7-11(20)17-14(12)19(4)18-13/h5-6,8H,7H2,1-4H3,(H,17,20)(H,21,22)
• InChIKey: JKQCRXYCESVXOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3-tert-butyl-1-methyl-6-oxo-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-4-yl}thiophene-2-carboxylic acid
• IUPAC传统名: 5-{3-tert-butyl-1-methyl-6-oxo-4H,5H,7H-pyrazolo[3,4-b]pyridin-4-yl}thiophene-2-carboxylic acid
• 别名: 5-(3-tert-butyl-1-methyl-6-oxo-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-b]pyridin-4-yl)thiophene-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3692992
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.9403942
• LogD (pH = 7.4): -0.32961917
• Log P: 2.8564692
• 摩尔折射率: 99.2873 cm^3
• 极化性: 32.852283 Å^3
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.71
• LOG S: -3.94
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 3