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

• ChemBase编号: 489195
• 分子式: C11H14F3N5
• 平均质量: 273.2575696
• 单一同位素质量: 273.12013013
• SMILES: n1(c(nc(n1)C)Cc1c([nH]nc1C)C)CC(F)(F)F
• Canonical SMILES: Cc1nc(n(n1)CC(F)(F)F)Cc1c(C)n[nH]c1C
• InChI: InChI=1S/C11H14F3N5/c1-6-9(7(2)17-16-6)4-10-15-8(3)18-19(10)5-11(12,13)14/h4-5H2,1-3H3,(H,16,17)
• InChIKey: ZOPZXABTVFWDHS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.469885
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8074023
• LogD (pH = 7.4): 1.810836
• Log P: 1.8108798
• 摩尔折射率: 76.8012 cm^3
• 极化性: 22.775888 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: 1.74
• LOG S: -2.68
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 4