3-cyclopropyl-1-ethyl-5-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazole

• ChemBase编号: 831563
• 分子式: C14H14F3N3
• 平均质量: 281.2762696
• 单一同位素质量: 281.11398212
• SMILES: n1c(n(nc1C1CC1)CC)c1c(C(F)(F)F)cccc1
• Canonical SMILES: CCn1nc(nc1c1ccccc1C(F)(F)F)C1CC1
• InChI: InChI=1S/C14H14F3N3/c1-2-20-13(18-12(19-20)9-7-8-9)10-5-3-4-6-11(10)14(15,16)17/h3-6,9H,2,7-8H2,1H3
• InChIKey: DNMXVSWTJZTWKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropyl-1-ethyl-5-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazole
• IUPAC传统名: 3-cyclopropyl-1-ethyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole
• 别名: 3-cyclopropyl-1-ethyl-5-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.179771
• LogD (pH = 7.4): 4.1798034
• Log P: 4.179804
• 摩尔折射率: 91.983 cm^3
• 极化性: 25.887735 Å^3
• 极化表面积: 30.71 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: 2
• 质子供体: 0
• Log P: 3.31
• LOG S: -4.08
• 极化表面积: 30.71 Å^2
• 可自由旋转的化学键: 4