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

• ChemBase编号: 748276
• 分子式: C16H16F3N5
• 平均质量: 335.3269496
• 单一同位素质量: 335.1357802
• SMILES: n1(c2c(C(F)(F)F)cccc2)c(nnc1)CCc1c([nH]nc1C)C
• Canonical SMILES: Cc1[nH]nc(c1CCc1nncn1c1ccccc1C(F)(F)F)C
• InChI: InChI=1S/C16H16F3N5/c1-10-12(11(2)22-21-10)7-8-15-23-20-9-24(15)14-6-4-3-5-13(14)16(17,18)19/h3-6,9H,7-8H2,1-2H3,(H,21,22)
• InChIKey: QBUHCDBCWHXFKB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.281033
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6867156
• LogD (pH = 7.4): 2.690843
• Log P: 2.6908958
• 摩尔折射率: 97.3885 cm^3
• 极化性: 31.05155 Å^3
• 极化表面积: 59.39 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: 3
• 质子供体: 1
• Log P: 3.36
• LOG S: -4.51
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 4