1-(2-fluorophenyl)-3-(1H-1,2,4-triazol-1-ylmethyl)-5-(3,3,3-trifluoropropyl)-1H-1,2,4-triazole

• ChemBase编号: 386663
• 分子式: C14H12F4N6
• 平均质量: 340.2788928
• 单一同位素质量: 340.10595729
• SMILES: n1(c(nc(n1)Cn1ncnc1)CCC(F)(F)F)c1c(F)cccc1
• Canonical SMILES: Fc1ccccc1n1nc(nc1CCC(F)(F)F)Cn1cncn1
• InChI: InChI=1S/C14H12F4N6/c15-10-3-1-2-4-11(10)24-13(5-6-14(16,17)18)21-12(22-24)7-23-9-19-8-20-23/h1-4,8-9H,5-7H2
• InChIKey: UKAWFWGNCDUUCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-fluorophenyl)-3-(1H-1,2,4-triazol-1-ylmethyl)-5-(3,3,3-trifluoropropyl)-1H-1,2,4-triazole
• IUPAC传统名: 1-(2-fluorophenyl)-3-(1,2,4-triazol-1-ylmethyl)-5-(3,3,3-trifluoropropyl)-1,2,4-triazole
• 别名: 1-(2-fluorophenyl)-3-(1H-1,2,4-triazol-1-ylmethyl)-5-(3,3,3-trifluoropropyl)-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): 2.6278737
• LogD (pH = 7.4): 2.6281428
• Log P: 2.6281462
• 摩尔折射率: 90.4629 cm^3
• 极化性: 28.403645 Å^3
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.13
• LOG S: -3.5
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 6