5-(3-cyclopropyl-1H-pyrazol-5-yl)-3-methyl-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole

• ChemBase编号: 720138
• 分子式: C11H12F3N5
• 平均质量: 271.2416896
• 单一同位素质量: 271.10448007
• SMILES: c1(n(nc(n1)C)CC(F)(F)F)c1cc(n[nH]1)C1CC1
• Canonical SMILES: Cc1nn(c(n1)c1[nH]nc(c1)C1CC1)CC(F)(F)F
• InChI: InChI=1S/C11H12F3N5/c1-6-15-10(19(18-6)5-11(12,13)14)9-4-8(16-17-9)7-2-3-7/h4,7H,2-3,5H2,1H3,(H,16,17)
• InChIKey: IGUYQHVFKCMYKV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.055305
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2822
• LogD (pH = 7.4): 2.281467
• Log P: 2.2824018
• 摩尔折射率: 84.8672 cm^3
• 极化性: 22.828611 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: 2.09
• LOG S: -2.96
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 4