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

• ChemBase ID: 330500
• Molecular Formular: C15H16FN5O2
• Molecular Mass: 317.3182432
• Monoisotopic Mass: 317.128803
• SMILES: n1nc(cn1CCNC(=O)C1c2c(NC(=O)C1)ccc(c2)F)C
• Canonical SMILES: O=C1Nc2ccc(cc2C(C1)C(=O)NCCn1nnc(c1)C)F
• InChI: InChI=1S/C15H16FN5O2/c1-9-8-21(20-19-9)5-4-17-15(23)12-7-14(22)18-13-3-2-10(16)6-11(12)13/h2-3,6,8,12H,4-5,7H2,1H3,(H,17,23)(H,18,22)
• InChIKey: FRISRXXAPJKIAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.7829075
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.2788685
• LogD (pH = 7.4): 0.27887377
• Log P: 0.278874
• Molar Refractivity: 93.302 cm^3
• Polarizability: 30.124035 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: 0.21
• LOG S: -3.0
• Polar Surface Area: 88.91 Å^2
• Rotatable Bonds: 4