2-(4-fluorophenyl)-2-hydroxy-N-{2-[3-(pyridin-3-yl)-1H-1,2,4-triazol-5-yl]ethyl}acetamide

• ChemBase ID: 496880
• Molecular Formular: C17H16FN5O2
• Molecular Mass: 341.3396432
• Monoisotopic Mass: 341.128803
• SMILES: n1c(n[nH]c1CCNC(=O)C(c1ccc(cc1)F)O)c1cnccc1
• Canonical SMILES: O=C(C(c1ccc(cc1)F)O)NCCc1[nH]nc(n1)c1cccnc1
• InChI: InChI=1S/C17H16FN5O2/c18-13-5-3-11(4-6-13)15(24)17(25)20-9-7-14-21-16(23-22-14)12-2-1-8-19-10-12/h1-6,8,10,15,24H,7,9H2,(H,20,25)(H,21,22,23)
• InChIKey: PYZVALALERTPMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-fluorophenyl)-2-hydroxy-N-{2-[3-(pyridin-3-yl)-1H-1,2,4-triazol-5-yl]ethyl}acetamide
• IUPAC Traditional name: 2-(4-fluorophenyl)-2-hydroxy-N-{2-[5-(pyridin-3-yl)-2H-1,2,4-triazol-3-yl]ethyl}acetamide
• Synonyms: 2-(4-fluorophenyl)-2-hydroxy-N-[2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.985339
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.3626636
• LogD (pH = 7.4): 1.2736161
• Log P: 1.3708533
• Molar Refractivity: 100.3938 cm^3
• Polarizability: 34.114555 Å^3
• Polar Surface Area: 103.79 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.17
• LOG S: -2.69
• Polar Surface Area: 103.79 Å^2
• Rotatable Bonds: 6