6-oxo-4-[5-(1H-pyrazol-3-yl)thiophen-2-yl]-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridine-3-carboxylic acid

• ChemBase编号: 641166
• 分子式: C14H11N5O3S
• 平均质量: 329.33384
• 单一同位素质量: 329.05826024
• SMILES: c12c(NC(=O)CC2c2sc(c3n[nH]cc3)cc2)[nH]nc1C(=O)O
• Canonical SMILES: O=C1CC(c2ccc(s2)c2n[nH]cc2)c2c(N1)[nH]nc2C(=O)O
• InChI: InChI=1S/C14H11N5O3S/c20-10-5-6(11-12(14(21)22)18-19-13(11)16-10)8-1-2-9(23-8)7-3-4-15-17-7/h1-4,6H,5H2,(H,15,17)(H,21,22)(H2,16,18,19,20)
• InChIKey: RGKHTHMEBGTXSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-oxo-4-[5-(1H-pyrazol-3-yl)thiophen-2-yl]-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridine-3-carboxylic acid
• IUPAC传统名: 6-oxo-4-[5-(1H-pyrazol-3-yl)thiophen-2-yl]-1H,4H,5H,7H-pyrazolo[3,4-b]pyridine-3-carboxylic acid
• 别名: 6-oxo-4-[5-(1H-pyrazol-3-yl)-2-thienyl]-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-b]pyridine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1337888
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -0.7266949
• LogD (pH = 7.4): -1.8362375
• Log P: 1.4859763
• 摩尔折射率: 83.857 cm^3
• 极化性: 31.577522 Å^3
• 极化表面积: 123.76 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: 5
• 质子供体: 4
• Log P: 1.86
• LOG S: -3.19
• 极化表面积: 123.76 Å^2
• 可自由旋转的化学键: 3