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

• ChemBase编号: 442923
• 分子式: C10H11ClF3N5
• 平均质量: 293.6760496
• 单一同位素质量: 293.06550772
• SMILES: c1(n(nc(n1)C)CC(F)(F)F)Cn1nc(c(c1)Cl)C
• Canonical SMILES: Cc1nn(c(n1)Cn1cc(c(n1)C)Cl)CC(F)(F)F
• InChI: InChI=1S/C10H11ClF3N5/c1-6-8(11)3-18(16-6)4-9-15-7(2)17-19(9)5-10(12,13)14/h3H,4-5H2,1-2H3
• InChIKey: CCYANFUAMQEIBF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): 2.132233
• Log P: 2.1322362
• 摩尔折射率: 86.4493 cm^3
• 极化性: 23.07734 Å^3
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1319706

Provided by Chembridge

• Log P: 2.44
• LOG S: -3.43
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 0