4-(1-{2-[ethyl(methyl)amino]-2-methylpropyl}-4-phenyl-1H-imidazol-5-yl)benzoic acid

• ChemBase编号: 569703
• 分子式: C23H27N3O2
• 平均质量: 377.47938
• 单一同位素质量: 377.21032712
• SMILES: n1(c(c(nc1)c1ccccc1)c1ccc(C(=O)O)cc1)CC(N(CC)C)(C)C
• Canonical SMILES: CCN(C(Cn1cnc(c1c1ccc(cc1)C(=O)O)c1ccccc1)(C)C)C
• InChI: InChI=1S/C23H27N3O2/c1-5-25(4)23(2,3)15-26-16-24-20(17-9-7-6-8-10-17)21(26)18-11-13-19(14-12-18)22(27)28/h6-14,16H,5,15H2,1-4H3,(H,27,28)
• InChIKey: KDRQTAFBNVTTAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{2-[ethyl(methyl)amino]-2-methylpropyl}-4-phenyl-1H-imidazol-5-yl)benzoic acid
• IUPAC传统名: 4-(3-{2-[ethyl(methyl)amino]-2-methylpropyl}-5-phenylimidazol-4-yl)benzoic acid
• 别名: 4-(1-{2-[ethyl(methyl)amino]-2-methylpropyl}-4-phenyl-1H-imidazol-5-yl)benzoic acid

理论计算性质

JChem

• Acid pKa: 3.861625
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5313594
• LogD (pH = 7.4): 1.6754786
• Log P: 1.6742742
• 摩尔折射率: 112.7683 cm^3
• 极化性: 45.783188 Å^3
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.49
• LOG S: -4.08
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 7