2-(2,3-difluorophenyl)-N-{2-[3-(ethylsulfanyl)-5-oxo-4,5-dihydro-1,2,4-triazin-6-yl]phenyl}acetamide

• ChemBase ID: 385752
• Molecular Formular: C19H16F2N4O2S
• Molecular Mass: 402.4177464
• Monoisotopic Mass: 402.09620321
• SMILES: c1(nnc([nH]c1=O)SCC)c1c(NC(=O)Cc2c(c(F)ccc2)F)cccc1
• Canonical SMILES: CCSc1nnc(c(=O)[nH]1)c1ccccc1NC(=O)Cc1cccc(c1F)F
• InChI: InChI=1S/C19H16F2N4O2S/c1-2-28-19-23-18(27)17(24-25-19)12-7-3-4-9-14(12)22-15(26)10-11-6-5-8-13(20)16(11)21/h3-9H,2,10H2,1H3,(H,22,26)(H,23,25,27)
• InChIKey: QEQIRTDXTYOFCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,3-difluorophenyl)-N-{2-[3-(ethylsulfanyl)-5-oxo-4,5-dihydro-1,2,4-triazin-6-yl]phenyl}acetamide
• IUPAC Traditional name: 2-(2,3-difluorophenyl)-N-{2-[3-(ethylsulfanyl)-5-oxo-4H-1,2,4-triazin-6-yl]phenyl}acetamide
• Synonyms: 2-(2,3-difluorophenyl)-N-{2-[3-(ethylthio)-5-oxo-4,5-dihydro-1,2,4-triazin-6-yl]phenyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.6570554
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.72265
• LogD (pH = 7.4): 3.5606422
• Log P: 3.7253199
• Molar Refractivity: 104.8928 cm^3
• Polarizability: 38.43881 Å^3
• Polar Surface Area: 82.92 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.29
• LOG S: -3.24
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 6