5-(4-fluoro-2-methylphenyl)-1-(1H-imidazol-2-ylmethyl)-4-phenyl-1H-imidazole

• ChemBase编号: 498897
• 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)c1c(cc(cc1)F)C)Cc1ncc[nH]1
• Canonical SMILES: Fc1ccc(c(c1)C)c1n(cnc1c1ccccc1)Cc1ncc[nH]1
• InChI: InChI=1S/C20H17FN4/c1-14-11-16(21)7-8-17(14)20-19(15-5-3-2-4-6-15)24-13-25(20)12-18-22-9-10-23-18/h2-11,13H,12H2,1H3,(H,22,23)
• InChIKey: ZLGCJRLVMIWJQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-fluoro-2-methylphenyl)-1-(1H-imidazol-2-ylmethyl)-4-phenyl-1H-imidazole
• IUPAC传统名: 5-(4-fluoro-2-methylphenyl)-1-(1H-imidazol-2-ylmethyl)-4-phenylimidazole
• 别名: 5-(4-fluoro-2-methylphenyl)-1-(1H-imidazol-2-ylmethyl)-4-phenyl-1H-imidazole

理论计算性质

JChem

• Acid pKa: 13.226139
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.8987515
• LogD (pH = 7.4): 3.9155493
• Log P: 4.0140467
• 摩尔折射率: 95.8394 cm^3
• 极化性: 38.658733 Å^3
• 极化表面积: 46.5 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.53
• LOG S: -4.64
• 极化表面积: 46.5 Å^2
• 可自由旋转的化学键: 4