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

• ChemBase ID: 468965
• Molecular Formular: C17H19N5O3S
• Molecular Mass: 373.42946
• Monoisotopic Mass: 373.12086049
• SMILES: c1(nnc([nH]c1=O)SCC)c1c(NC(=O)C2CNC(=O)CC2)cccc1
• Canonical SMILES: CCSc1nnc(c(=O)[nH]1)c1ccccc1NC(=O)C1CCC(=O)NC1
• InChI: InChI=1S/C17H19N5O3S/c1-2-26-17-20-16(25)14(21-22-17)11-5-3-4-6-12(11)19-15(24)10-7-8-13(23)18-9-10/h3-6,10H,2,7-9H2,1H3,(H,18,23)(H,19,24)(H,20,22,25)
• InChIKey: CPCDLWFMCHTTCK-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}-6-oxopiperidine-3-carboxamide
• IUPAC Traditional name: N-{2-[3-(ethylsulfanyl)-5-oxo-4H-1,2,4-triazin-6-yl]phenyl}-6-oxopiperidine-3-carboxamide
• Synonyms: N-{2-[3-(ethylthio)-5-oxo-4,5-dihydro-1,2,4-triazin-6-yl]phenyl}-6-oxopiperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.907052
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.0710293
• LogD (pH = 7.4): 0.9700281
• Log P: 1.0725332
• Molar Refractivity: 100.0392 cm^3
• Polarizability: 37.334595 Å^3
• Polar Surface Area: 112.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -1.26
• LOG S: -2.16
• Polar Surface Area: 116.84 Å^2
• Rotatable Bonds: 5