4-[4-phenyl-1-(pyrimidin-4-ylmethyl)-1H-imidazol-5-yl]benzoic acid

• ChemBase编号: 573710
• 分子式: C21H16N4O2
• 平均质量: 356.37734
• 单一同位素质量: 356.12732577
• SMILES: n1(c(c(nc1)c1ccccc1)c1ccc(C(=O)O)cc1)Cc1ncncc1
• Canonical SMILES: OC(=O)c1ccc(cc1)c1n(cnc1c1ccccc1)Cc1ccncn1
• InChI: InChI=1S/C21H16N4O2/c26-21(27)17-8-6-16(7-9-17)20-19(15-4-2-1-3-5-15)24-14-25(20)12-18-10-11-22-13-23-18/h1-11,13-14H,12H2,(H,26,27)
• InChIKey: CZOVVRUZEAWAKB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.8877645
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8241382
• LogD (pH = 7.4): 0.30787656
• Log P: 2.0205228
• 摩尔折射率: 101.6983 cm^3
• 极化性: 40.958183 Å^3
• 极化表面积: 80.9 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: 5
• 质子供体: 1
• Log P: 2.71
• LOG S: -4.11
• 极化表面积: 80.9 Å^2
• 可自由旋转的化学键: 5