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

• ChemBase ID: 598530
• Molecular Formular: C19H22N6O2S
• Molecular Mass: 398.48198
• Monoisotopic Mass: 398.15249497
• SMILES: c1(nnc([nH]c1=O)SCC)c1c(NC(=O)c2c(n(nc2)CCC)C)cccc1
• Canonical SMILES: CCSc1nnc(c(=O)[nH]1)c1ccccc1NC(=O)c1cnn(c1C)CCC
• InChI: InChI=1S/C19H22N6O2S/c1-4-10-25-12(3)14(11-20-25)17(26)21-15-9-7-6-8-13(15)16-18(27)22-19(24-23-16)28-5-2/h6-9,11H,4-5,10H2,1-3H3,(H,21,26)(H,22,24,27)
• InChIKey: XJZKQFLTCFSCAD-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}-5-methyl-1-propyl-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: N-{2-[3-(ethylsulfanyl)-5-oxo-4H-1,2,4-triazin-6-yl]phenyl}-5-methyl-1-propylpyrazole-4-carboxamide
• Synonyms: N-{2-[3-(ethylthio)-5-oxo-4,5-dihydro-1,2,4-triazin-6-yl]phenyl}-5-methyl-1-propyl-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.907033
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.9649568
• LogD (pH = 7.4): 2.8639922
• Log P: 2.9665024
• Molar Refractivity: 123.7343 cm^3
• Polarizability: 41.20391 Å^3
• Polar Surface Area: 100.74 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.47
• LOG S: -2.51
• Polar Surface Area: 105.56 Å^2
• Rotatable Bonds: 7