N-methyl-3-(5-methyl-1H-1,2,4-triazol-3-yl)-N-{[2-(trifluoromethyl)phenyl]methyl}propanamide

• ChemBase编号: 568995
• 分子式: C15H17F3N4O
• 平均质量: 326.3168896
• 单一同位素质量: 326.13544584
• SMILES: n1c(n[nH]c1C)CCC(=O)N(Cc1c(C(F)(F)F)cccc1)C
• Canonical SMILES: O=C(N(Cc1ccccc1C(F)(F)F)C)CCc1n[nH]c(n1)C
• InChI: InChI=1S/C15H17F3N4O/c1-10-19-13(21-20-10)7-8-14(23)22(2)9-11-5-3-4-6-12(11)15(16,17)18/h3-6H,7-9H2,1-2H3,(H,19,20,21)
• InChIKey: MJSWMIGTKHQIGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-(5-methyl-1H-1,2,4-triazol-3-yl)-N-{[2-(trifluoromethyl)phenyl]methyl}propanamide
• IUPAC传统名: N-methyl-3-(5-methyl-1H-1,2,4-triazol-3-yl)-N-{[2-(trifluoromethyl)phenyl]methyl}propanamide
• 别名: N-methyl-3-(5-methyl-1H-1,2,4-triazol-3-yl)-N-[2-(trifluoromethyl)benzyl]propanamide

理论计算性质

JChem

• Acid pKa: 9.131255
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4354386
• LogD (pH = 7.4): 2.4284627
• Log P: 2.4362345
• 摩尔折射率: 81.0798 cm^3
• 极化性: 29.179295 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.22
• LOG S: -2.62
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5