5-[1-(2-fluorophenyl)cyclopropyl]-3-(2-methoxyethyl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole

• ChemBase编号: 845275
• 分子式: C16H17F4N3O
• 平均质量: 343.3192928
• 单一同位素质量: 343.13077506
• SMILES: C1(c2n(nc(n2)CCOC)CC(F)(F)F)(CC1)c1c(F)cccc1
• Canonical SMILES: COCCc1nn(c(n1)C1(CC1)c1ccccc1F)CC(F)(F)F
• InChI: InChI=1S/C16H17F4N3O/c1-24-9-6-13-21-14(23(22-13)10-16(18,19)20)15(7-8-15)11-4-2-3-5-12(11)17/h2-5H,6-10H2,1H3
• InChIKey: CYDDWUBWIDISSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(2-fluorophenyl)cyclopropyl]-3-(2-methoxyethyl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole
• IUPAC传统名: 5-[1-(2-fluorophenyl)cyclopropyl]-3-(2-methoxyethyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole
• 别名: 5-[1-(2-fluorophenyl)cyclopropyl]-3-(2-methoxyethyl)-1-(2,2,2-trifluoroethyl)-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): 3.9107141
• LogD (pH = 7.4): 3.9108086
• Log P: 3.9108098
• 摩尔折射率: 102.5095 cm^3
• 极化性: 29.416903 Å^3
• 极化表面积: 39.94 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: 2.99
• LOG S: -4.26
• 极化表面积: 39.94 Å^2
• 可自由旋转的化学键: 7