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

• ChemBase编号: 541046
• 分子式: C21H20FN5O
• 平均质量: 377.4148032
• 单一同位素质量: 377.16518851
• SMILES: n1(c(c2c(c(OC)ccc2)F)c(nc1)c1ccccc1)C(c1n(cnn1)C)C
• Canonical SMILES: COc1cccc(c1F)c1c(ncn1C(c1nncn1C)C)c1ccccc1
• InChI: InChI=1S/C21H20FN5O/c1-14(21-25-24-13-26(21)2)27-12-23-19(15-8-5-4-6-9-15)20(27)16-10-7-11-17(28-3)18(16)22/h4-14H,1-3H3
• InChIKey: UIVFBPKWMFJMIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[5-(2-fluoro-3-methoxyphenyl)-4-phenyl-1H-imidazol-1-yl]ethyl}-4-methyl-4H-1,2,4-triazole
• IUPAC传统名: 3-{1-[5-(2-fluoro-3-methoxyphenyl)-4-phenylimidazol-1-yl]ethyl}-4-methyl-1,2,4-triazole
• 别名: 3-{1-[5-(2-fluoro-3-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): 3.0611053
• LogD (pH = 7.4): 3.1732614
• Log P: 3.174943
• 摩尔折射率: 106.8682 cm^3
• 极化性: 42.10421 Å^3
• 极化表面积: 57.76 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: 4
• 质子供体: 0
• Log P: 2.33
• LOG S: -3.94
• 极化表面积: 57.76 Å^2
• 可自由旋转的化学键: 5