3-cyclopropyl-5-(2,6-difluoro-3-methylphenyl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole

• ChemBase编号: 741344
• 分子式: C14H12F5N3
• 平均质量: 317.257196
• 单一同位素质量: 317.0951385
• SMILES: c1(nc(nn1CC(F)(F)F)C1CC1)c1c(c(ccc1F)C)F
• Canonical SMILES: Fc1ccc(c(c1c1nc(nn1CC(F)(F)F)C1CC1)F)C
• InChI: InChI=1S/C14H12F5N3/c1-7-2-5-9(15)10(11(7)16)13-20-12(8-3-4-8)21-22(13)6-14(17,18)19/h2,5,8H,3-4,6H2,1H3
• InChIKey: UKRKWWZAHZJKSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropyl-5-(2,6-difluoro-3-methylphenyl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole
• IUPAC传统名: 3-cyclopropyl-5-(2,6-difluoro-3-methylphenyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole
• 别名: 3-cyclopropyl-5-(2,6-difluoro-3-methylphenyl)-1-(2,2,2-trifluoroethyl)-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): 4.692647
• LogD (pH = 7.4): 4.6926546
• Log P: 4.6926546
• 摩尔折射率: 92.1848 cm^3
• 极化性: 25.514067 Å^3
• 极化表面积: 30.71 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.87
• LOG S: -3.96
• 极化表面积: 30.71 Å^2
• 可自由旋转的化学键: 4