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

• ChemBase ID: 783125
• Molecular Formular: C17H16N4O3S
• Molecular Mass: 356.39894
• Monoisotopic Mass: 356.09431139
• SMILES: c1(nnc([nH]c1=O)SCC)c1c(NC(=O)c2c(cco2)C)cccc1
• Canonical SMILES: CCSc1nnc(c(=O)[nH]1)c1ccccc1NC(=O)c1occc1C
• InChI: InChI=1S/C17H16N4O3S/c1-3-25-17-19-15(22)13(20-21-17)11-6-4-5-7-12(11)18-16(23)14-10(2)8-9-24-14/h4-9H,3H2,1-2H3,(H,18,23)(H,19,21,22)
• InChIKey: GGYZXROUICYHHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.906846
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.031914
• LogD (pH = 7.4): 2.9308605
• Log P: 3.0334187
• Molar Refractivity: 97.8407 cm^3
• Polarizability: 35.833286 Å^3
• Polar Surface Area: 96.06 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.36
• LOG S: -2.11
• Polar Surface Area: 100.88 Å^2
• Rotatable Bonds: 5