2-[4-phenyl-1-(pyridin-3-ylmethyl)-1H-imidazol-5-yl]benzoic acid

• ChemBase编号: 847820
• 分子式: C22H17N3O2
• 平均质量: 355.38928
• 单一同位素质量: 355.1320768
• SMILES: c1(n(cnc1c1ccccc1)Cc1cnccc1)c1c(C(=O)O)cccc1
• Canonical SMILES: OC(=O)c1ccccc1c1n(cnc1c1ccccc1)Cc1cccnc1
• InChI: InChI=1S/C22H17N3O2/c26-22(27)19-11-5-4-10-18(19)21-20(17-8-2-1-3-9-17)24-15-25(21)14-16-7-6-12-23-13-16/h1-13,15H,14H2,(H,26,27)
• InChIKey: ATXZGPRWQQYFLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-phenyl-1-(pyridin-3-ylmethyl)-1H-imidazol-5-yl]benzoic acid
• IUPAC传统名: 2-[5-phenyl-3-(pyridin-3-ylmethyl)imidazol-4-yl]benzoic acid
• 别名: 2-[4-phenyl-1-(pyridin-3-ylmethyl)-1H-imidazol-5-yl]benzoic acid

理论计算性质

JChem

• Acid pKa: 3.267504
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3383663
• LogD (pH = 7.4): 0.9694779
• Log P: 2.3258643
• 摩尔折射率: 103.3993 cm^3
• 极化性: 41.888515 Å^3
• 极化表面积: 68.01 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: 2.79
• LOG S: -2.87
• 极化表面积: 68.01 Å^2
• 可自由旋转的化学键: 5