4-(1-methyl-4-phenyl-1H-imidazol-5-yl)benzoic acid

• ChemBase编号: 696741
• 分子式: C17H14N2O2
• 平均质量: 278.30526
• 单一同位素质量: 278.1055277
• SMILES: n1c(c(n(c1)C)c1ccc(C(=O)O)cc1)c1ccccc1
• Canonical SMILES: Cn1cnc(c1c1ccc(cc1)C(=O)O)c1ccccc1
• InChI: InChI=1S/C17H14N2O2/c1-19-11-18-15(12-5-3-2-4-6-12)16(19)13-7-9-14(10-8-13)17(20)21/h2-11H,1H3,(H,20,21)
• InChIKey: CMAABANUYMAWIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-methyl-4-phenyl-1H-imidazol-5-yl)benzoic acid
• IUPAC传统名: 4-(3-methyl-5-phenylimidazol-4-yl)benzoic acid
• 别名: 4-(1-methyl-4-phenyl-1H-imidazol-5-yl)benzoic acid

理论计算性质

JChem

• Acid pKa: 3.8856592
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9526979
• LogD (pH = 7.4): 0.4593534
• Log P: 2.1320956
• 摩尔折射率: 80.9436 cm^3
• 极化性: 33.184708 Å^3
• 极化表面积: 55.12 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: 3
• 质子供体: 1
• Log P: 3.4
• LOG S: -4.13
• 极化表面积: 55.12 Å^2
• 可自由旋转的化学键: 3