5-methoxy-2-{3-[2-(methylsulfanyl)ethyl]-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl}-1,4-dihydropyridin-4-one

• ChemBase ID: 449091
• Molecular Formular: C13H15F3N4O2S
• Molecular Mass: 348.3440096
• Monoisotopic Mass: 348.0867814
• SMILES: c1(n(nc(n1)CCSC)CC(F)(F)F)c1cc(=O)c(c[nH]1)OC
• Canonical SMILES: CSCCc1nn(c(n1)c1[nH]cc(c(=O)c1)OC)CC(F)(F)F
• InChI: InChI=1S/C13H15F3N4O2S/c1-22-10-6-17-8(5-9(10)21)12-18-11(3-4-23-2)19-20(12)7-13(14,15)16/h5-6H,3-4,7H2,1-2H3,(H,17,21)
• InChIKey: DKQKSWGVBLELGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-2-{3-[2-(methylsulfanyl)ethyl]-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl}-1,4-dihydropyridin-4-one
• IUPAC Traditional name: 5-methoxy-2-{5-[2-(methylsulfanyl)ethyl]-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl}-1H-pyridin-4-one
• Synonyms: 5-methoxy-2-[3-[2-(methylthio)ethyl]-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]pyridin-4(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.101526
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7206115
• LogD (pH = 7.4): 1.7197993
• Log P: 1.7206236
• Molar Refractivity: 94.7285 cm^3
• Polarizability: 29.656225 Å^3
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.92
• LOG S: -1.52
• Polar Surface Area: 72.8 Å^2
• Rotatable Bonds: 7