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

• ChemBase ID: 748816
• Molecular Formular: C18H20N6O2S
• Molecular Mass: 384.4554
• Monoisotopic Mass: 384.13684491
• SMILES: c1(nnc([nH]c1=O)SCC)c1c(NC(=O)C(n2nccc2)CC)cccc1
• Canonical SMILES: CCSc1nnc(c(=O)[nH]1)c1ccccc1NC(=O)C(n1cccn1)CC
• InChI: InChI=1S/C18H20N6O2S/c1-3-14(24-11-7-10-19-24)16(25)20-13-9-6-5-8-12(13)15-17(26)21-18(23-22-15)27-4-2/h5-11,14H,3-4H2,1-2H3,(H,20,25)(H,21,23,26)
• InChIKey: RWDIODQGUZKQSQ-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}-2-(1H-pyrazol-1-yl)butanamide
• IUPAC Traditional name: N-{2-[3-(ethylsulfanyl)-5-oxo-4H-1,2,4-triazin-6-yl]phenyl}-2-(pyrazol-1-yl)butanamide
• Synonyms: N-{2-[3-(ethylthio)-5-oxo-4,5-dihydro-1,2,4-triazin-6-yl]phenyl}-2-(1H-pyrazol-1-yl)butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.9070277
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.7976892
• LogD (pH = 7.4): 2.696785
• Log P: 2.7992978
• Molar Refractivity: 117.1583 cm^3
• Polarizability: 39.5387 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: 0.44
• LOG S: -2.38
• Polar Surface Area: 105.56 Å^2
• Rotatable Bonds: 7