5-[5-methyl-6-(4H-1,2,4-triazol-4-yl)pyridin-3-yl]thiophene-2-carboxylic acid

• ChemBase编号: 584495
• 分子式: C13H10N4O2S
• 平均质量: 286.3091
• 单一同位素质量: 286.05244658
• SMILES: n1(c2ncc(c3sc(cc3)C(=O)O)cc2C)cnnc1
• Canonical SMILES: Cc1cc(cnc1n1cnnc1)c1ccc(s1)C(=O)O
• InChI: InChI=1S/C13H10N4O2S/c1-8-4-9(10-2-3-11(20-10)13(18)19)5-14-12(8)17-6-15-16-7-17/h2-7H,1H3,(H,18,19)
• InChIKey: VSEORDLOSQOGSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[5-methyl-6-(4H-1,2,4-triazol-4-yl)pyridin-3-yl]thiophene-2-carboxylic acid
• IUPAC传统名: 5-[5-methyl-6-(1,2,4-triazol-4-yl)pyridin-3-yl]thiophene-2-carboxylic acid
• 别名: 5-[5-methyl-6-(4H-1,2,4-triazol-4-yl)pyridin-3-yl]thiophene-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.13989
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.24906825
• LogD (pH = 7.4): -1.5316498
• Log P: 1.0502945
• 摩尔折射率: 86.4868 cm^3
• 极化性: 28.709204 Å^3
• 极化表面积: 80.9 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: 1
• Log P: 1.94
• LOG S: -2.94
• 极化表面积: 80.9 Å^2
• 可自由旋转的化学键: 3