3-[5-(1H-imidazol-2-yl)-4-phenyl-1H-imidazol-1-yl]-2-methylpropanoic acid

• ChemBase编号: 408665
• 分子式: C16H16N4O2
• 平均质量: 296.32384
• 单一同位素质量: 296.12732577
• SMILES: c1(n(cnc1c1ccccc1)CC(C(=O)O)C)c1ncc[nH]1
• Canonical SMILES: OC(=O)C(Cn1cnc(c1c1ncc[nH]1)c1ccccc1)C
• InChI: InChI=1S/C16H16N4O2/c1-11(16(21)22)9-20-10-19-13(12-5-3-2-4-6-12)14(20)15-17-7-8-18-15/h2-8,10-11H,9H2,1H3,(H,17,18)(H,21,22)
• InChIKey: AVJKHPJWSLKYTP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.6246448
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.9797475
• LogD (pH = 7.4): -0.43611166
• Log P: 1.0588152
• 摩尔折射率: 91.9661 cm^3
• 极化性: 33.05128 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: 2.94
• LOG S: -3.48
• 极化表面积: 83.8 Å^2
• 可自由旋转的化学键: 5