6-fluoro-2-oxo-N-{[2-(1H-1,2,4-triazol-1-yl)phenyl]methyl}-1,2,3,4-tetrahydroquinoline-4-carboxamide

• ChemBase ID: 672999
• Molecular Formular: C19H16FN5O2
• Molecular Mass: 365.3610432
• Monoisotopic Mass: 365.128803
• SMILES: c12C(C(=O)NCc3c(n4ncnc4)cccc3)CC(=O)Nc1ccc(c2)F
• Canonical SMILES: O=C1Nc2ccc(cc2C(C1)C(=O)NCc1ccccc1n1cncn1)F
• InChI: InChI=1S/C19H16FN5O2/c20-13-5-6-16-14(7-13)15(8-18(26)24-16)19(27)22-9-12-3-1-2-4-17(12)25-11-21-10-23-25/h1-7,10-11,15H,8-9H2,(H,22,27)(H,24,26)
• InChIKey: LUGQLKJZBLVPOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-fluoro-2-oxo-N-{[2-(1H-1,2,4-triazol-1-yl)phenyl]methyl}-1,2,3,4-tetrahydroquinoline-4-carboxamide
• IUPAC Traditional name: 6-fluoro-2-oxo-N-{[2-(1,2,4-triazol-1-yl)phenyl]methyl}-3,4-dihydro-1H-quinoline-4-carboxamide
• Synonyms: 6-fluoro-2-oxo-N-[2-(1H-1,2,4-triazol-1-yl)benzyl]-1,2,3,4-tetrahydro-4-quinolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.774615
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4224735
• LogD (pH = 7.4): 1.4225694
• Log P: 1.4225707
• Molar Refractivity: 99.5095 cm^3
• Polarizability: 36.684944 Å^3
• Polar Surface Area: 88.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.96
• LOG S: -2.68
• Polar Surface Area: 88.91 Å^2
• Rotatable Bonds: 4