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

• ChemBase编号: 600332
• 分子式: C15H18F3N7
• 平均质量: 353.3455296
• 单一同位素质量: 353.15757827
• SMILES: c1(c2n(nc(n2)C)CC(F)(F)F)cc(c2c(nn(c2C)C)C)nn1C
• Canonical SMILES: Cc1nc(n(n1)CC(F)(F)F)c1cc(nn1C)c1c(C)nn(c1C)C
• InChI: InChI=1S/C15H18F3N7/c1-8-13(9(2)23(4)20-8)11-6-12(24(5)22-11)14-19-10(3)21-25(14)7-15(16,17)18/h6H,7H2,1-5H3
• InChIKey: KBOCDWVVNXTNLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-5-[1-methyl-3-(trimethyl-1H-pyrazol-4-yl)-1H-pyrazol-5-yl]-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole
• IUPAC传统名: 3-methyl-5-[2-methyl-5-(trimethylpyrazol-4-yl)pyrazol-3-yl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazole
• 别名: 1,1',3',5'-tetramethyl-5-[3-methyl-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]-1H,1'H-3,4'-bipyrazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.145061
• LogD (pH = 7.4): 2.1460974
• Log P: 2.1461108
• 摩尔折射率: 131.5013 cm^3
• 极化性: 32.76121 Å^3
• 极化表面积: 66.35 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: 4
• 质子供体: 0
• Log P: 1.86
• LOG S: -3.37
• 极化表面积: 66.35 Å^2
• 可自由旋转的化学键: 4