5-(3-fluoro-4-methylphenyl)-1-[2-(1H-imidazol-4-yl)ethyl]-4-phenyl-1H-imidazole

• ChemBase编号: 661142
• 分子式: C21H19FN4
• 平均质量: 346.4007632
• 单一同位素质量: 346.15937485
• SMILES: n1c(c(n(c1)CCc1nc[nH]c1)c1cc(c(cc1)C)F)c1ccccc1
• Canonical SMILES: Cc1ccc(cc1F)c1n(cnc1c1ccccc1)CCc1c[nH]cn1
• InChI: InChI=1S/C21H19FN4/c1-15-7-8-17(11-19(15)22)21-20(16-5-3-2-4-6-16)25-14-26(21)10-9-18-12-23-13-24-18/h2-8,11-14H,9-10H2,1H3,(H,23,24)
• InChIKey: FDTATBDCURIMDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-fluoro-4-methylphenyl)-1-[2-(1H-imidazol-4-yl)ethyl]-4-phenyl-1H-imidazole
• IUPAC传统名: 5-(3-fluoro-4-methylphenyl)-1-[2-(1H-imidazol-4-yl)ethyl]-4-phenylimidazole
• 别名: 5-(3-fluoro-4-methylphenyl)-1-[2-(1H-imidazol-4-yl)ethyl]-4-phenyl-1H-imidazole

理论计算性质

JChem

• Acid pKa: 14.4344845
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.1749463
• LogD (pH = 7.4): 4.1845827
• Log P: 4.259365
• 摩尔折射率: 100.6896 cm^3
• 极化性: 40.428276 Å^3
• 极化表面积: 46.5 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: 2
• 质子供体: 1
• Log P: 3.93
• LOG S: -5.08
• 极化表面积: 46.5 Å^2
• 可自由旋转的化学键: 5