1-(2-fluorophenyl)-5-[2-(1H-imidazol-1-yl)ethyl]-3-(2-phenylethyl)-1H-1,2,4-triazole

• ChemBase编号: 495771
• 分子式: C21H20FN5
• 平均质量: 361.4154032
• 单一同位素质量: 361.17027389
• SMILES: n1(c(nc(n1)CCc1ccccc1)CCn1cncc1)c1c(F)cccc1
• Canonical SMILES: Fc1ccccc1n1nc(nc1CCn1ccnc1)CCc1ccccc1
• InChI: InChI=1S/C21H20FN5/c22-18-8-4-5-9-19(18)27-21(12-14-26-15-13-23-16-26)24-20(25-27)11-10-17-6-2-1-3-7-17/h1-9,13,15-16H,10-12,14H2
• InChIKey: UQYGGYWFQYIBIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-fluorophenyl)-5-[2-(1H-imidazol-1-yl)ethyl]-3-(2-phenylethyl)-1H-1,2,4-triazole
• IUPAC传统名: 1-(2-fluorophenyl)-5-[2-(imidazol-1-yl)ethyl]-3-(2-phenylethyl)-1,2,4-triazole
• 别名: 1-(2-fluorophenyl)-5-[2-(1H-imidazol-1-yl)ethyl]-3-(2-phenylethyl)-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): 3.692607
• LogD (pH = 7.4): 4.26725
• Log P: 4.342864
• 摩尔折射率: 104.248 cm^3
• 极化性: 39.229916 Å^3
• 极化表面积: 48.53 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: 3
• 质子供体: 0
• Log P: 3.96
• LOG S: -5.22
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 7