2-{1-[2-(3-methylpyridin-2-yl)ethyl]-4-phenyl-1H-imidazol-5-yl}benzoic acid

• ChemBase编号: 475313
• 分子式: C24H21N3O2
• 平均质量: 383.44244
• 单一同位素质量: 383.16337693
• SMILES: c1(c(ncn1CCc1ncccc1C)c1ccccc1)c1c(C(=O)O)cccc1
• Canonical SMILES: OC(=O)c1ccccc1c1n(cnc1c1ccccc1)CCc1ncccc1C
• InChI: InChI=1S/C24H21N3O2/c1-17-8-7-14-25-21(17)13-15-27-16-26-22(18-9-3-2-4-10-18)23(27)19-11-5-6-12-20(19)24(28)29/h2-12,14,16H,13,15H2,1H3,(H,28,29)
• InChIKey: XDGSQXCCKFCUBI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.2725945
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9153795
• LogD (pH = 7.4): 1.8591666
• Log P: 2.8521535
• 摩尔折射率: 112.6177 cm^3
• 极化性: 45.421703 Å^3
• 极化表面积: 68.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.57
• LOG S: -3.74
• 极化表面积: 68.01 Å^2
• 可自由旋转的化学键: 6