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

• ChemBase编号: 626871
• 分子式: C21H18N4O2
• 平均质量: 358.39322
• 单一同位素质量: 358.14297584
• SMILES: c1(c(ncn1CCc1nc[nH]c1)c1ccccc1)c1c(C(=O)O)cccc1
• Canonical SMILES: OC(=O)c1ccccc1c1n(CCc2nc[nH]c2)cnc1c1ccccc1
• InChI: InChI=1S/C21H18N4O2/c26-21(27)18-9-5-4-8-17(18)20-19(15-6-2-1-3-7-15)24-14-25(20)11-10-16-12-22-13-23-16/h1-9,12-14H,10-11H2,(H,22,23)(H,26,27)
• InChIKey: ODBWGNKYGWLBTG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.2737243
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.739067
• LogD (pH = 7.4): 1.226199
• Log P: 1.8293716
• 摩尔折射率: 102.6882 cm^3
• 极化性: 41.33098 Å^3
• 极化表面积: 83.8 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: 2
• Log P: 2.21
• LOG S: -3.71
• 极化表面积: 83.8 Å^2
• 可自由旋转的化学键: 6