3-{2-[5-(2-fluoro-6-methoxyphenyl)-4-phenyl-1H-imidazol-1-yl]ethyl}-4-methyl-4H-1,2,4-triazole

• ChemBase编号: 429649
• 分子式: C21H20FN5O
• 平均质量: 377.4148032
• 单一同位素质量: 377.16518851
• SMILES: c1(c(ncn1CCc1n(cnn1)C)c1ccccc1)c1c(F)cccc1OC
• Canonical SMILES: COc1cccc(c1c1n(cnc1c1ccccc1)CCc1nncn1C)F
• InChI: InChI=1S/C21H20FN5O/c1-26-14-24-25-18(26)11-12-27-13-23-20(15-7-4-3-5-8-15)21(27)19-16(22)9-6-10-17(19)28-2/h3-10,13-14H,11-12H2,1-2H3
• InChIKey: DBRCGJKJARKUMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[5-(2-fluoro-6-methoxyphenyl)-4-phenyl-1H-imidazol-1-yl]ethyl}-4-methyl-4H-1,2,4-triazole
• IUPAC传统名: 3-{2-[5-(2-fluoro-6-methoxyphenyl)-4-phenylimidazol-1-yl]ethyl}-4-methyl-1,2,4-triazole
• 别名: 3-{2-[5-(2-fluoro-6-methoxyphenyl)-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7527
• LogD (pH = 7.4): 2.841901
• Log P: 2.8431914
• 摩尔折射率: 107.0737 cm^3
• 极化性: 42.028492 Å^3
• 极化表面积: 57.76 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: 4
• 质子供体: 0
• Log P: 1.75
• LOG S: -3.45
• 极化表面积: 57.76 Å^2
• 可自由旋转的化学键: 6