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

• ChemBase编号: 372192
• 分子式: C8H8F3N5
• 平均质量: 231.1778296
• 单一同位素质量: 231.07317994
• SMILES: c1(c2nc(n[nH]2)C)cc(nn1C)C(F)(F)F
• Canonical SMILES: Cc1n[nH]c(n1)c1cc(nn1C)C(F)(F)F
• InChI: InChI=1S/C8H8F3N5/c1-4-12-7(14-13-4)5-3-6(8(9,10)11)15-16(5)2/h3H,1-2H3,(H,12,13,14)
• InChIKey: LCQYRVPCHAUQOY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.6734185
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.681851
• LogD (pH = 7.4): 1.5056702
• Log P: 1.6847034
• 摩尔折射率: 73.0281 cm^3
• 极化性: 18.194792 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.71
• LOG S: -2.34
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 1