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

• ChemBase编号: 384060
• 分子式: C10H12F3N5
• 平均质量: 259.2309896
• 单一同位素质量: 259.10448007
• SMILES: c1(n(nc(n1)C)CC(F)(F)F)Cn1c(ncc1)C
• Canonical SMILES: FC(Cn1nc(nc1Cn1ccnc1C)C)(F)F
• InChI: InChI=1S/C10H12F3N5/c1-7-15-9(5-17-4-3-14-8(17)2)18(16-7)6-10(11,12)13/h3-4H,5-6H2,1-2H3
• InChIKey: RYOCLFYQGBZHNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole
• IUPAC传统名: 3-methyl-5-[(2-methylimidazol-1-yl)methyl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazole
• 别名: 3-methyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-1-(2,2,2-trifluoroethyl)-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): 0.22011493
• LogD (pH = 7.4): 1.0840788
• Log P: 1.3122572
• 摩尔折射率: 70.4418 cm^3
• 极化性: 21.05899 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.74
• LOG S: -1.72
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 4