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

• ChemBase编号: 859273
• 分子式: C22H20N4O2
• 平均质量: 372.4198
• 单一同位素质量: 372.1586259
• SMILES: c1(n(cnc1c1ccccc1)Cc1n(cnc1)CC)c1c(C(=O)O)cccc1
• Canonical SMILES: CCn1cncc1Cn1cnc(c1c1ccccc1C(=O)O)c1ccccc1
• InChI: InChI=1S/C22H20N4O2/c1-2-25-14-23-12-17(25)13-26-15-24-20(16-8-4-3-5-9-16)21(26)18-10-6-7-11-19(18)22(27)28/h3-12,14-15H,2,13H2,1H3,(H,27,28)
• InChIKey: IDJMMXYXFFLGDL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.270768
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4078069
• LogD (pH = 7.4): 1.9958785
• Log P: 2.4965
• 摩尔折射率: 108.0338 cm^3
• 极化性: 43.171776 Å^3
• 极化表面积: 72.94 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: 1
• Log P: 2.66
• LOG S: -4.19
• 极化表面积: 72.94 Å^2
• 可自由旋转的化学键: 6