2-[3-methyl-5-oxo-4-(2-phenylethyl)-4,5-dihydro-1H-1,2,4-triazol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide

• ChemBase编号: 621385
• 分子式: C15H17F3N4O2
• 平均质量: 342.3162896
• 单一同位素质量: 342.13036046
• SMILES: n1(c(=O)n(nc1C)CC(=O)NCC(F)(F)F)CCc1ccccc1
• Canonical SMILES: O=C(Cn1nc(n(c1=O)CCc1ccccc1)C)NCC(F)(F)F
• InChI: InChI=1S/C15H17F3N4O2/c1-11-20-22(9-13(23)19-10-15(16,17)18)14(24)21(11)8-7-12-5-3-2-4-6-12/h2-6H,7-10H2,1H3,(H,19,23)
• InChIKey: NUBKAYSKRJYWED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-methyl-5-oxo-4-(2-phenylethyl)-4,5-dihydro-1H-1,2,4-triazol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
• IUPAC传统名: 2-[3-methyl-5-oxo-4-(2-phenylethyl)-1,2,4-triazol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
• 别名: 2-[3-methyl-5-oxo-4-(2-phenylethyl)-4,5-dihydro-1H-1,2,4-triazol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide

理论计算性质

JChem

• Acid pKa: 9.666065
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7504147
• LogD (pH = 7.4): 1.7483622
• Log P: 1.7504411
• 摩尔折射率: 80.5802 cm^3
• 极化性: 29.86887 Å^3
• 极化表面积: 65.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.35
• LOG S: -3.31
• 极化表面积: 68.92 Å^2
• 可自由旋转的化学键: 7