2-[5-(5-chloro-6-oxo-1,6-dihydropyridin-3-yl)-1-(3-fluorophenyl)-1H-1,2,4-triazol-3-yl]acetamide

• ChemBase ID: 499688
• Molecular Formular: C15H11ClFN5O2
• Molecular Mass: 347.7315432
• Monoisotopic Mass: 347.05853052
• SMILES: c1(n(nc(n1)CC(=O)N)c1cc(F)ccc1)c1cc(c(=O)[nH]c1)Cl
• Canonical SMILES: NC(=O)Cc1nn(c(n1)c1c[nH]c(=O)c(c1)Cl)c1cccc(c1)F
• InChI: InChI=1S/C15H11ClFN5O2/c16-11-4-8(7-19-15(11)24)14-20-13(6-12(18)23)21-22(14)10-3-1-2-9(17)5-10/h1-5,7H,6H2,(H2,18,23)(H,19,24)
• InChIKey: JNDGDSOBWJSQGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(5-chloro-6-oxo-1,6-dihydropyridin-3-yl)-1-(3-fluorophenyl)-1H-1,2,4-triazol-3-yl]acetamide
• IUPAC Traditional name: 2-[5-(5-chloro-6-oxo-1H-pyridin-3-yl)-1-(3-fluorophenyl)-1,2,4-triazol-3-yl]acetamide
• Synonyms: 2-[5-(5-chloro-6-oxo-1,6-dihydropyridin-3-yl)-1-(3-fluorophenyl)-1H-1,2,4-triazol-3-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.795259
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9990612
• LogD (pH = 7.4): 1.9974875
• Log P: 1.9990815
• Molar Refractivity: 87.2337 cm^3
• Polarizability: 32.3205 Å^3
• Polar Surface Area: 102.9 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: 0.28
• LOG S: -3.29
• Polar Surface Area: 106.66 Å^2
• Rotatable Bonds: 4