5-[1-(5-methoxypyridin-3-yl)-1H-imidazol-2-yl]thiophene-2-carboxylic acid

• ChemBase编号: 316152
• 分子式: C14H11N3O3S
• 平均质量: 301.32044
• 单一同位素质量: 301.05211223
• SMILES: c1(n(c2cc(cnc2)OC)ccn1)c1sc(cc1)C(=O)O
• Canonical SMILES: COc1cncc(c1)n1ccnc1c1ccc(s1)C(=O)O
• InChI: InChI=1S/C14H11N3O3S/c1-20-10-6-9(7-15-8-10)17-5-4-16-13(17)11-2-3-12(21-11)14(18)19/h2-8H,1H3,(H,18,19)
• InChIKey: UUDVTRBJEATKNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(5-methoxypyridin-3-yl)-1H-imidazol-2-yl]thiophene-2-carboxylic acid
• IUPAC传统名: 5-[1-(5-methoxypyridin-3-yl)imidazol-2-yl]thiophene-2-carboxylic acid
• 别名: 5-[1-(5-methoxypyridin-3-yl)-1H-imidazol-2-yl]thiophene-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1715455
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.3600118
• LogD (pH = 7.4): -1.1045213
• Log P: 0.48599103
• 摩尔折射率: 97.3445 cm^3
• 极化性: 30.349604 Å^3
• 极化表面积: 77.24 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.83
• LOG S: -3.81
• 极化表面积: 77.24 Å^2
• 可自由旋转的化学键: 4