4-ethyl-2-methyl-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]-1,3-thiazole-5-carboxamide

• ChemBase编号: 664715
• 分子式: C14H14F3N3OS
• 平均质量: 329.3406696
• 单一同位素质量: 329.08096774
• SMILES: c1(C(=O)NC(C(F)(F)F)c2cnccc2)c(nc(s1)C)CC
• Canonical SMILES: CCc1nc(sc1C(=O)NC(C(F)(F)F)c1cccnc1)C
• InChI: InChI=1S/C14H14F3N3OS/c1-3-10-11(22-8(2)19-10)13(21)20-12(14(15,16)17)9-5-4-6-18-7-9/h4-7,12H,3H2,1-2H3,(H,20,21)
• InChIKey: GMZMGGOOHQPJPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-2-methyl-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]-1,3-thiazole-5-carboxamide
• IUPAC传统名: 4-ethyl-2-methyl-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]-1,3-thiazole-5-carboxamide
• 别名: 4-ethyl-2-methyl-N-(2,2,2-trifluoro-1-pyridin-3-ylethyl)-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.790707
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2542984
• LogD (pH = 7.4): 2.314589
• Log P: 2.3154292
• 摩尔折射率: 76.2607 cm^3
• 极化性: 28.129587 Å^3
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.6
• LOG S: -2.52
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 5