1-[1-(4-fluorophenyl)ethyl]-5-(1H-imidazol-4-yl)-4-phenyl-1H-imidazole

• ChemBase编号: 641436
• 分子式: C20H17FN4
• 平均质量: 332.3741832
• 单一同位素质量: 332.14372478
• SMILES: n1(c(c(nc1)c1ccccc1)c1nc[nH]c1)C(c1ccc(cc1)F)C
• Canonical SMILES: Fc1ccc(cc1)C(n1cnc(c1c1c[nH]cn1)c1ccccc1)C
• InChI: InChI=1S/C20H17FN4/c1-14(15-7-9-17(21)10-8-15)25-13-24-19(16-5-3-2-4-6-16)20(25)18-11-22-12-23-18/h2-14H,1H3,(H,22,23)
• InChIKey: QJRYLLUNVYOGDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(4-fluorophenyl)ethyl]-5-(1H-imidazol-4-yl)-4-phenyl-1H-imidazole
• IUPAC传统名: 1-[1-(4-fluorophenyl)ethyl]-5-(1H-imidazol-4-yl)-4-phenylimidazole
• 别名: 3'-[1-(4-fluorophenyl)ethyl]-5'-phenyl-1H,3'H-4,4'-biimidazole

理论计算性质

JChem

• Acid pKa: 13.109806
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.9218447
• LogD (pH = 7.4): 4.224269
• Log P: 4.2298846
• 摩尔折射率: 95.518 cm^3
• 极化性: 38.750305 Å^3
• 极化表面积: 46.5 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: 2
• 质子供体: 1
• Log P: 3.98
• LOG S: -5.02
• 极化表面积: 46.5 Å^2
• 可自由旋转的化学键: 4