6-fluoro-2-oxo-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]-1,2-dihydroquinoline-4-carboxamide

• ChemBase ID: 514560
• Molecular Formular: C14H12FN5O2S
• Molecular Mass: 333.3407832
• Monoisotopic Mass: 333.06957387
• SMILES: c1(c2c([nH]c(=O)c1)ccc(c2)F)C(=O)NCCSc1ncn[nH]1
• Canonical SMILES: Fc1ccc2c(c1)c(cc(=O)[nH]2)C(=O)NCCSc1ncn[nH]1
• InChI: InChI=1S/C14H12FN5O2S/c15-8-1-2-11-9(5-8)10(6-12(21)19-11)13(22)16-3-4-23-14-17-7-18-20-14/h1-2,5-7H,3-4H2,(H,16,22)(H,19,21)(H,17,18,20)
• InChIKey: DAWIBGXIJRBNFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-fluoro-2-oxo-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]-1,2-dihydroquinoline-4-carboxamide
• IUPAC Traditional name: 6-fluoro-2-oxo-N-[2-(2H-1,2,4-triazol-3-ylsulfanyl)ethyl]-1H-quinoline-4-carboxamide
• Synonyms: 6-fluoro-2-oxo-N-[2-(1H-1,2,4-triazol-5-ylthio)ethyl]-1,2-dihydroquinoline-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.4075117
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.114609
• LogD (pH = 7.4): 0.83285344
• Log P: 1.1198319
• Molar Refractivity: 87.5996 cm^3
• Polarizability: 31.25342 Å^3
• Polar Surface Area: 99.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.99
• LOG S: -2.48
• Polar Surface Area: 103.53 Å^2
• Rotatable Bonds: 5