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

• ChemBase编号: 764525
• 分子式: C21H18N4O2
• 平均质量: 358.39322
• 单一同位素质量: 358.14297584
• SMILES: c1(n(Cc2c(n3c(ncc3)C)cccc2)ccn1)c1c(C(=O)O)cccc1
• Canonical SMILES: OC(=O)c1ccccc1c1nccn1Cc1ccccc1n1ccnc1C
• InChI: InChI=1S/C21H18N4O2/c1-15-22-11-13-25(15)19-9-5-2-6-16(19)14-24-12-10-23-20(24)17-7-3-4-8-18(17)21(26)27/h2-13H,14H2,1H3,(H,26,27)
• InChIKey: MRLNERNLPRQSNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{[2-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}-1H-imidazol-2-yl)benzoic acid
• IUPAC传统名: 2-(1-{[2-(2-methylimidazol-1-yl)phenyl]methyl}imidazol-2-yl)benzoic acid
• 别名: 2-{1-[2-(2-methyl-1H-imidazol-1-yl)benzyl]-1H-imidazol-2-yl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.0181394
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5296794
• LogD (pH = 7.4): 1.5661006
• Log P: 1.7780851
• 摩尔折射率: 123.269 cm^3
• 极化性: 39.946793 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: 2.42
• LOG S: -3.88
• 极化表面积: 72.94 Å^2
• 可自由旋转的化学键: 5