4-{1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-4-phenyl-1H-imidazol-5-yl}benzoic acid

• ChemBase编号: 754164
• 分子式: C20H16N4O3
• 平均质量: 360.36604
• 单一同位素质量: 360.12224039
• SMILES: n1(c(c(nc1)c1ccccc1)c1ccc(C(=O)O)cc1)Cc1nnc(o1)C
• Canonical SMILES: Cc1nnc(o1)Cn1cnc(c1c1ccc(cc1)C(=O)O)c1ccccc1
• InChI: InChI=1S/C20H16N4O3/c1-13-22-23-17(27-13)11-24-12-21-18(14-5-3-2-4-6-14)19(24)15-7-9-16(10-8-15)20(25)26/h2-10,12H,11H2,1H3,(H,25,26)
• InChIKey: CBXJFVSIPCIJLQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.8798845
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.841616
• LogD (pH = 7.4): -0.6793863
• Log P: 1.0421823
• 摩尔折射率: 100.2495 cm^3
• 极化性: 39.583485 Å^3
• 极化表面积: 94.04 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: 6
• 质子供体: 1
• Log P: 1.74
• LOG S: -3.31
• 极化表面积: 94.04 Å^2
• 可自由旋转的化学键: 5