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

• ChemBase编号: 467654
• 分子式: C17H14N4O2S
• 平均质量: 338.38366
• 单一同位素质量: 338.08374671
• SMILES: c1(nc2c(n1C)cccc2)c1n(Cc2sc(C(=O)O)cc2)ccn1
• Canonical SMILES: OC(=O)c1ccc(s1)Cn1ccnc1c1nc2c(n1C)cccc2
• InChI: InChI=1S/C17H14N4O2S/c1-20-13-5-3-2-4-12(13)19-16(20)15-18-8-9-21(15)10-11-6-7-14(24-11)17(22)23/h2-9H,10H2,1H3,(H,22,23)
• InChIKey: WETXWHKBUUQDFM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.3828769
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5444825
• LogD (pH = 7.4): 0.106863424
• Log P: 2.2789872
• 摩尔折射率: 111.3265 cm^3
• 极化性: 35.173992 Å^3
• 极化表面积: 72.94 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: 4
• 质子供体: 1
• Log P: 3.47
• LOG S: -4.63
• 极化表面积: 72.94 Å^2
• 可自由旋转的化学键: 4