2-{1-[(3-methylphenyl)methyl]-5-(3,3,3-trifluoropropyl)-1H-1,2,4-triazol-3-yl}acetamide

• ChemBase编号: 466067
• 分子式: C15H17F3N4O
• 平均质量: 326.3168896
• 单一同位素质量: 326.13544584
• SMILES: n1c(nn(c1CCC(F)(F)F)Cc1cc(ccc1)C)CC(=O)N
• Canonical SMILES: NC(=O)Cc1nn(c(n1)CCC(F)(F)F)Cc1cccc(c1)C
• InChI: InChI=1S/C15H17F3N4O/c1-10-3-2-4-11(7-10)9-22-14(5-6-15(16,17)18)20-13(21-22)8-12(19)23/h2-4,7H,5-6,8-9H2,1H3,(H2,19,23)
• InChIKey: SKRDNLKLJALBFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(3-methylphenyl)methyl]-5-(3,3,3-trifluoropropyl)-1H-1,2,4-triazol-3-yl}acetamide
• IUPAC传统名: 2-{1-[(3-methylphenyl)methyl]-5-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl}acetamide
• 别名: 2-[1-(3-methylbenzyl)-5-(3,3,3-trifluoropropyl)-1H-1,2,4-triazol-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 14.242681
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8245559
• LogD (pH = 7.4): 2.8247244
• Log P: 2.8247266
• 摩尔折射率: 91.0319 cm^3
• 极化性: 29.050907 Å^3
• 极化表面积: 73.8 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: 1.75
• LOG S: -3.07
• 极化表面积: 73.8 Å^2
• 可自由旋转的化学键: 7