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

• ChemBase编号: 332600
• 分子式: C15H17FN6
• 平均质量: 300.3340832
• 单一同位素质量: 300.14987279
• SMILES: n1(nc(nc1CCn1ncnc1)C(C)C)c1c(F)cccc1
• Canonical SMILES: CC(c1nn(c(n1)CCn1cncn1)c1ccccc1F)C
• InChI: InChI=1S/C15H17FN6/c1-11(2)15-19-14(7-8-21-10-17-9-18-21)22(20-15)13-6-4-3-5-12(13)16/h3-6,9-11H,7-8H2,1-2H3
• InChIKey: FZZBEACTGWXOPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-fluorophenyl)-3-(propan-2-yl)-5-[2-(1H-1,2,4-triazol-1-yl)ethyl]-1H-1,2,4-triazole
• IUPAC传统名: 1-(2-fluorophenyl)-3-isopropyl-5-[2-(1,2,4-triazol-1-yl)ethyl]-1,2,4-triazole
• 别名: 1-(2-fluorophenyl)-3-isopropyl-5-[2-(1H-1,2,4-triazol-1-yl)ethyl]-1H-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): 2.838798
• LogD (pH = 7.4): 2.8391795
• Log P: 2.8391843
• 摩尔折射率: 94.3525 cm^3
• 极化性: 30.695215 Å^3
• 极化表面积: 61.42 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: 2.52
• LOG S: -3.54
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 5