N-{2-[3-(2-methylpropyl)-1-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]ethyl}acetamide

• ChemBase编号: 575299
• 分子式: C17H21F3N4O
• 平均质量: 354.3700496
• 单一同位素质量: 354.16674597
• SMILES: n1(c(nc(n1)CC(C)C)CCNC(=O)C)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: CC(Cc1nn(c(n1)CCNC(=O)C)c1ccc(cc1)C(F)(F)F)C
• InChI: InChI=1S/C17H21F3N4O/c1-11(2)10-15-22-16(8-9-21-12(3)25)24(23-15)14-6-4-13(5-7-14)17(18,19)20/h4-7,11H,8-10H2,1-3H3,(H,21,25)
• InChIKey: ZEJSUNCZWCAULM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[3-(2-methylpropyl)-1-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]ethyl}acetamide
• IUPAC传统名: N-{2-[5-(2-methylpropyl)-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]ethyl}acetamide
• 别名: N-(2-{3-isobutyl-1-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl}ethyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.863072
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4588063
• LogD (pH = 7.4): 3.4588325
• Log P: 3.458833
• 摩尔折射率: 89.912 cm^3
• 极化性: 33.436394 Å^3
• 极化表面积: 59.81 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: 2.99
• LOG S: -4.33
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6