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

• ChemBase编号: 652866
• 分子式: C17H20FN5O2
• 平均质量: 345.3714032
• 单一同位素质量: 345.16010313
• SMILES: c1(c2n(CCc3n(cnn3)CC)ccn2)c(cc(c(c1)OC)OC)F
• Canonical SMILES: COc1cc(c(cc1OC)F)c1nccn1CCc1nncn1CC
• InChI: InChI=1S/C17H20FN5O2/c1-4-22-11-20-21-16(22)5-7-23-8-6-19-17(23)12-9-14(24-2)15(25-3)10-13(12)18/h6,8-11H,4-5,7H2,1-3H3
• InChIKey: PLZWMVDBJWVAFJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0795196
• LogD (pH = 7.4): 1.4578559
• Log P: 1.4667962
• 摩尔折射率: 103.6092 cm^3
• 极化性: 34.807064 Å^3
• 极化表面积: 66.99 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.51
• LOG S: -3.01
• 极化表面积: 66.99 Å^2
• 可自由旋转的化学键: 7