N-[4-(1-ethyl-1H-1,2,4-triazol-5-yl)-6-fluoro-2-oxo-1,2,3,4-tetrahydroquinolin-7-yl]-2-methylpropanamide

• ChemBase ID: 842580
• Molecular Formular: C17H20FN5O2
• Molecular Mass: 345.3714032
• Monoisotopic Mass: 345.16010313
• SMILES: c1(C2c3c(NC(=O)C2)cc(NC(=O)C(C)C)c(c3)F)ncnn1CC
• Canonical SMILES: CCn1ncnc1C1CC(=O)Nc2c1cc(F)c(c2)NC(=O)C(C)C
• InChI: InChI=1S/C17H20FN5O2/c1-4-23-16(19-8-20-23)11-6-15(24)21-13-7-14(12(18)5-10(11)13)22-17(25)9(2)3/h5,7-9,11H,4,6H2,1-3H3,(H,21,24)(H,22,25)
• InChIKey: DPGFDRCXFSHTJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(1-ethyl-1H-1,2,4-triazol-5-yl)-6-fluoro-2-oxo-1,2,3,4-tetrahydroquinolin-7-yl]-2-methylpropanamide
• IUPAC Traditional name: N-[4-(2-ethyl-1,2,4-triazol-3-yl)-6-fluoro-2-oxo-3,4-dihydro-1H-quinolin-7-yl]-2-methylpropanamide
• Synonyms: N-[4-(1-ethyl-1H-1,2,4-triazol-5-yl)-6-fluoro-2-oxo-1,2,3,4-tetrahydroquinolin-7-yl]-2-methylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.745605
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7810361
• LogD (pH = 7.4): 1.781083
• Log P: 1.7811024
• Molar Refractivity: 105.3877 cm^3
• Polarizability: 33.75289 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: 0.49
• LOG S: -2.14
• Polar Surface Area: 88.91 Å^2
• Rotatable Bonds: 4