5-{[2-(3-methylthiophen-2-yl)-1H-imidazol-1-yl]methyl}thiophene-2-carboxylic acid

• ChemBase编号: 586750
• 分子式: C14H12N2O2S2
• 平均质量: 304.38728
• 单一同位素质量: 304.03401963
• SMILES: c1(n(Cc2sc(C(=O)O)cc2)ccn1)c1c(ccs1)C
• Canonical SMILES: OC(=O)c1ccc(s1)Cn1ccnc1c1sccc1C
• InChI: InChI=1S/C14H12N2O2S2/c1-9-4-7-19-12(9)13-15-5-6-16(13)8-10-2-3-11(20-10)14(17)18/h2-7H,8H2,1H3,(H,17,18)
• InChIKey: HMKXYVZAVYMCGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[2-(3-methylthiophen-2-yl)-1H-imidazol-1-yl]methyl}thiophene-2-carboxylic acid
• IUPAC传统名: 5-{[2-(3-methylthiophen-2-yl)imidazol-1-yl]methyl}thiophene-2-carboxylic acid
• 别名: 5-{[2-(3-methyl-2-thienyl)-1H-imidazol-1-yl]methyl}thiophene-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.354985
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2710967
• LogD (pH = 7.4): 0.80806667
• Log P: 2.6015258
• 摩尔折射率: 89.485 cm^3
• 极化性: 30.225618 Å^3
• 极化表面积: 55.12 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: 3
• 质子供体: 1
• Log P: 2.69
• LOG S: -3.72
• 极化表面积: 55.12 Å^2
• 可自由旋转的化学键: 4