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

• ChemBase编号: 764307
• 分子式: C14H12F3N5
• 平均质量: 307.2737896
• 单一同位素质量: 307.10448007
• SMILES: c1(n(nc(n1)C)c1cc(C(F)(F)F)ccc1)c1cn(nc1)C
• Canonical SMILES: Cc1nn(c(n1)c1cnn(c1)C)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C14H12F3N5/c1-9-19-13(10-7-18-21(2)8-10)22(20-9)12-5-3-4-11(6-12)14(15,16)17/h3-8H,1-2H3
• InChIKey: GZGISRKHNXPZHZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1090899
• LogD (pH = 7.4): 3.1091251
• Log P: 3.1091256
• 摩尔折射率: 98.1969 cm^3
• 极化性: 28.177183 Å^3
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.96
• LOG S: -3.97
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 3