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

• ChemBase编号: 710770
• 分子式: C15H14F3N5
• 平均质量: 321.3003696
• 单一同位素质量: 321.12013013
• SMILES: n1(c(Cc2c([nH]nc2C)C)nnc1)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: Cc1[nH]nc(c1Cc1nncn1c1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C15H14F3N5/c1-9-13(10(2)21-20-9)7-14-22-19-8-23(14)12-5-3-4-11(6-12)15(16,17)18/h3-6,8H,7H2,1-2H3,(H,20,21)
• InChIKey: JXJZUYAUPLRGAA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.435883
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.242838
• LogD (pH = 7.4): 2.246283
• Log P: 2.2463272
• 摩尔折射率: 92.7875 cm^3
• 极化性: 29.299019 Å^3
• 极化表面积: 59.39 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: 3
• 质子供体: 1
• Log P: 2.95
• LOG S: -4.06
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 3