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

• ChemBase编号: 794583
• 分子式: C21H20FN5
• 平均质量: 361.4154032
• 单一同位素质量: 361.17027389
• SMILES: c1(c(ncn1CCc1ncnn1C)c1ccccc1)c1c(cc(cc1)F)C
• Canonical SMILES: Fc1ccc(c(c1)C)c1n(cnc1c1ccccc1)CCc1ncnn1C
• InChI: InChI=1S/C21H20FN5/c1-15-12-17(22)8-9-18(15)21-20(16-6-4-3-5-7-16)24-14-27(21)11-10-19-23-13-25-26(19)2/h3-9,12-14H,10-11H2,1-2H3
• InChIKey: WBLHJQCXNFRQLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[5-(4-fluoro-2-methylphenyl)-4-phenyl-1H-imidazol-1-yl]ethyl}-1-methyl-1H-1,2,4-triazole
• IUPAC传统名: 5-{2-[5-(4-fluoro-2-methylphenyl)-4-phenylimidazol-1-yl]ethyl}-1-methyl-1,2,4-triazole
• 别名: 5-{2-[5-(4-fluoro-2-methylphenyl)-4-phenyl-1H-imidazol-1-yl]ethyl}-1-methyl-1H-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): 3.8554335
• LogD (pH = 7.4): 4.106166
• Log P: 4.11087
• 摩尔折射率: 115.6615 cm^3
• 极化性: 41.26935 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: 3.4
• LOG S: -4.74
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 5