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

• ChemBase ID: 664715
• Molecular Formular: C14H14F3N3OS
• Molecular Mass: 329.3406696
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethyl-2-methyl-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]-1,3-thiazole-5-carboxamide
• IUPAC Traditional name: 4-ethyl-2-methyl-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]-1,3-thiazole-5-carboxamide
• Synonyms: 4-ethyl-2-methyl-N-(2,2,2-trifluoro-1-pyridin-3-ylethyl)-1,3-thiazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.790707
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2542984
• LogD (pH = 7.4): 2.314589
• Log P: 2.3154292
• Molar Refractivity: 76.2607 cm^3
• Polarizability: 28.129587 Å^3
• Polar Surface Area: 54.88 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.6
• LOG S: -2.52
• Polar Surface Area: 54.88 Å^2
• Rotatable Bonds: 5