3-(2-ethyl-1H-imidazol-1-yl)-N-{2-[3-(ethylsulfanyl)-5-oxo-4,5-dihydro-1,2,4-triazin-6-yl]phenyl}propanamide

• ChemBase ID: 329249
• Molecular Formular: C19H22N6O2S
• Molecular Mass: 398.48198
• Monoisotopic Mass: 398.15249497
• SMILES: c1(nnc([nH]c1=O)SCC)c1c(NC(=O)CCn2c(ncc2)CC)cccc1
• Canonical SMILES: CCSc1nnc(c(=O)[nH]1)c1ccccc1NC(=O)CCn1ccnc1CC
• InChI: InChI=1S/C19H22N6O2S/c1-3-15-20-10-12-25(15)11-9-16(26)21-14-8-6-5-7-13(14)17-18(27)22-19(24-23-17)28-4-2/h5-8,10,12H,3-4,9,11H2,1-2H3,(H,21,26)(H,22,24,27)
• InChIKey: ZNSQMGMXVSWRGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.988338
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.4505117
• LogD (pH = 7.4): 2.146526
• Log P: 2.0926466
• Molar Refractivity: 110.8555 cm^3
• Polarizability: 41.30491 Å^3
• Polar Surface Area: 100.74 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.23
• LOG S: -3.61
• Polar Surface Area: 105.56 Å^2
• Rotatable Bonds: 8