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

• ChemBase ID: 434436
• Molecular Formular: C17H14ClN5O2S
• Molecular Mass: 387.84336
• Monoisotopic Mass: 387.05567339
• SMILES: c1(nnc([nH]c1=O)SCC)c1c(NC(=O)c2c(Cl)cncc2)cccc1
• Canonical SMILES: CCSc1nnc(c(=O)[nH]1)c1ccccc1NC(=O)c1ccncc1Cl
• InChI: InChI=1S/C17H14ClN5O2S/c1-2-26-17-21-16(25)14(22-23-17)11-5-3-4-6-13(11)20-15(24)10-7-8-19-9-12(10)18/h3-9H,2H2,1H3,(H,20,24)(H,21,23,25)
• InChIKey: BKGCQKMRTTVRJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.6570024
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.8434463
• LogD (pH = 7.4): 2.6814234
• Log P: 2.8461227
• Molar Refractivity: 103.0565 cm^3
• Polarizability: 38.21456 Å^3
• Polar Surface Area: 95.81 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: 0.01
• LOG S: -3.35
• Polar Surface Area: 100.63 Å^2
• Rotatable Bonds: 5