3-{1-[5-(3-fluoro-5-methylphenyl)-4-phenyl-1H-imidazol-1-yl]ethyl}-4-methyl-4H-1,2,4-triazole

• ChemBase编号: 695006
• 分子式: C21H20FN5
• 平均质量: 361.4154032
• 单一同位素质量: 361.17027389
• SMILES: n1(c(c(nc1)c1ccccc1)c1cc(cc(c1)C)F)C(c1n(cnn1)C)C
• Canonical SMILES: Cc1cc(F)cc(c1)c1c(ncn1C(c1nncn1C)C)c1ccccc1
• InChI: InChI=1S/C21H20FN5/c1-14-9-17(11-18(22)10-14)20-19(16-7-5-4-6-8-16)23-12-27(20)15(2)21-25-24-13-26(21)3/h4-13,15H,1-3H3
• InChIKey: NVSQCZBQSQIKGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[5-(3-fluoro-5-methylphenyl)-4-phenyl-1H-imidazol-1-yl]ethyl}-4-methyl-4H-1,2,4-triazole
• IUPAC传统名: 3-{1-[5-(3-fluoro-5-methylphenyl)-4-phenylimidazol-1-yl]ethyl}-4-methyl-1,2,4-triazole
• 别名: 3-{1-[5-(3-fluoro-5-methylphenyl)-4-phenyl-1H-imidazol-1-yl]ethyl}-4-methyl-4H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.6454365
• LogD (pH = 7.4): 3.842653
• Log P: 3.8460355
• 摩尔折射率: 105.4462 cm^3
• 极化性: 41.363052 Å^3
• 极化表面积: 48.53 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: 3
• 质子供体: 0
• Log P: 2.94
• LOG S: -4.34
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 4