2-[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]-N-{[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl}acetamide

• ChemBase编号: 326197
• 分子式: C13H15F3N6OS
• 平均质量: 360.3580096
• 单一同位素质量: 360.09801479
• SMILES: n1c([nH]nc1CC)SCC(=O)NCc1nc(C(F)(F)F)cc(n1)C
• Canonical SMILES: CCc1n[nH]c(n1)SCC(=O)NCc1nc(C)cc(n1)C(F)(F)F
• InChI: InChI=1S/C13H15F3N6OS/c1-3-9-20-12(22-21-9)24-6-11(23)17-5-10-18-7(2)4-8(19-10)13(14,15)16/h4H,3,5-6H2,1-2H3,(H,17,23)(H,20,21,22)
• InChIKey: BYHUDEFTXZMDQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]-N-{[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl}acetamide
• IUPAC传统名: 2-[(5-ethyl-2H-1,2,4-triazol-3-yl)sulfanyl]-N-{[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl}acetamide
• 别名: 2-[(3-ethyl-1H-1,2,4-triazol-5-yl)thio]-N-{[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 8.245439
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.503691
• LogD (pH = 7.4): 2.4482512
• Log P: 2.5044663
• 摩尔折射率: 84.3349 cm^3
• 极化性: 30.564758 Å^3
• 极化表面积: 96.45 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: 5
• 质子供体: 2
• Log P: 1.11
• LOG S: -2.77
• 极化表面积: 96.45 Å^2
• 可自由旋转的化学键: 6