2-oxo-6-(propan-2-yl)-N-{2-[(trifluoromethyl)sulfanyl]ethyl}-1,2-dihydropyridine-3-carboxamide

• ChemBase ID: 716535
• Molecular Formular: C12H15F3N2O2S
• Molecular Mass: 308.3199096
• Monoisotopic Mass: 308.08063339
• SMILES: c1(c(=O)[nH]c(cc1)C(C)C)C(=O)NCCSC(F)(F)F
• Canonical SMILES: CC(c1ccc(c(=O)[nH]1)C(=O)NCCSC(F)(F)F)C
• InChI: InChI=1S/C12H15F3N2O2S/c1-7(2)9-4-3-8(11(19)17-9)10(18)16-5-6-20-12(13,14)15/h3-4,7H,5-6H2,1-2H3,(H,16,18)(H,17,19)
• InChIKey: OVNUQGNVODUINJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-6-(propan-2-yl)-N-{2-[(trifluoromethyl)sulfanyl]ethyl}-1,2-dihydropyridine-3-carboxamide
• IUPAC Traditional name: 6-isopropyl-2-oxo-N-{2-[(trifluoromethyl)sulfanyl]ethyl}-1H-pyridine-3-carboxamide
• Synonyms: 6-isopropyl-2-oxo-N-{2-[(trifluoromethyl)thio]ethyl}-1,2-dihydropyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.694107
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.243282
• LogD (pH = 7.4): 2.2430892
• Log P: 2.2432847
• Molar Refractivity: 73.0057 cm^3
• Polarizability: 26.550228 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.38
• LOG S: -3.48
• Polar Surface Area: 61.96 Å^2
• Rotatable Bonds: 6