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

• ChemBase编号: 373692
• 分子式: C21H18N4O2
• 平均质量: 358.39322
• 单一同位素质量: 358.14297584
• SMILES: c1(n(cnc1c1ccccc1)Cc1ccc(C(=O)O)cc1)c1n(ccn1)C
• Canonical SMILES: Cn1ccnc1c1n(cnc1c1ccccc1)Cc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C21H18N4O2/c1-24-12-11-22-20(24)19-18(16-5-3-2-4-6-16)23-14-25(19)13-15-7-9-17(10-8-15)21(26)27/h2-12,14H,13H2,1H3,(H,26,27)
• InChIKey: MDHJEBLGLRLQLU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.8674562
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2148845
• LogD (pH = 7.4): 0.74846923
• Log P: 2.3386235
• 摩尔折射率: 113.3731 cm^3
• 极化性: 40.628704 Å^3
• 极化表面积: 72.94 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: 4
• 质子供体: 1
• Log P: 3.76
• LOG S: -5.02
• 极化表面积: 72.94 Å^2
• 可自由旋转的化学键: 5