N-[(7-fluoro-2-oxo-1,2-dihydroquinolin-3-yl)methyl]-1H-1,2,3-triazole-5-carboxamide

• ChemBase ID: 560111
• Molecular Formular: C13H10FN5O2
• Molecular Mass: 287.2492032
• Monoisotopic Mass: 287.08185281
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)F)CNC(=O)c1[nH]nnc1
• Canonical SMILES: Fc1ccc2c(c1)[nH]c(=O)c(c2)CNC(=O)c1cnn[nH]1
• InChI: InChI=1S/C13H10FN5O2/c14-9-2-1-7-3-8(12(20)17-10(7)4-9)5-15-13(21)11-6-16-19-18-11/h1-4,6H,5H2,(H,15,21)(H,17,20)(H,16,18,19)
• InChIKey: YYAOPKJKELHYHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(7-fluoro-2-oxo-1,2-dihydroquinolin-3-yl)methyl]-1H-1,2,3-triazole-5-carboxamide
• IUPAC Traditional name: N-[(7-fluoro-2-oxo-1H-quinolin-3-yl)methyl]-3H-1,2,3-triazole-4-carboxamide
• Synonyms: N-[(7-fluoro-2-oxo-1,2-dihydro-3-quinolinyl)methyl]-1H-1,2,3-triazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.157065
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.17995165
• LogD (pH = 7.4): -0.8483542
• Log P: 0.26407212
• Molar Refractivity: 75.3211 cm^3
• Polarizability: 26.178495 Å^3
• Polar Surface Area: 99.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.72
• LOG S: -1.91
• Polar Surface Area: 103.53 Å^2
• Rotatable Bonds: 3