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

• ChemBase编号: 400854
• 分子式: C22H18N4O2
• 平均质量: 370.40392
• 单一同位素质量: 370.14297584
• SMILES: c1(n(cnc1c1ccccc1)Cc1ncc(nc1)C)c1c(C(=O)O)cccc1
• Canonical SMILES: Cc1ncc(nc1)Cn1cnc(c1c1ccccc1C(=O)O)c1ccccc1
• InChI: InChI=1S/C22H18N4O2/c1-15-11-24-17(12-23-15)13-26-14-25-20(16-7-3-2-4-8-16)21(26)18-9-5-6-10-19(18)22(27)28/h2-12,14H,13H2,1H3,(H,27,28)
• InChIKey: JRELHIHZJJZATR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.2742891
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2868978
• LogD (pH = 7.4): -0.20143886
• Log P: 1.6484882
• 摩尔折射率: 105.3117 cm^3
• 极化性: 42.72856 Å^3
• 极化表面积: 80.9 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: 5
• 质子供体: 1
• Log P: 2.33
• LOG S: -3.89
• 极化表面积: 80.9 Å^2
• 可自由旋转的化学键: 5