3-fluoro-4-methoxy-N-[(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]benzamide

• ChemBase ID: 363627
• Molecular Formular: C11H11FN4O3
• Molecular Mass: 266.2284432
• Monoisotopic Mass: 266.08151845
• SMILES: [nH]1c(=O)[nH]nc1CNC(=O)c1cc(c(cc1)OC)F
• Canonical SMILES: COc1ccc(cc1F)C(=O)NCc1n[nH]c(=O)[nH]1
• InChI: InChI=1S/C11H11FN4O3/c1-19-8-3-2-6(4-7(8)12)10(17)13-5-9-14-11(18)16-15-9/h2-4H,5H2,1H3,(H,13,17)(H2,14,15,16,18)
• InChIKey: JAIKMWYBKDHRBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-4-methoxy-N-[(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]benzamide
• IUPAC Traditional name: 3-fluoro-4-methoxy-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]benzamide
• Synonyms: 3-fluoro-4-methoxy-N-[(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.173699
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.17321292
• LogD (pH = 7.4): 0.111941405
• Log P: 0.17406346
• Molar Refractivity: 63.3192 cm^3
• Polarizability: 23.440994 Å^3
• Polar Surface Area: 91.82 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.34
• LOG S: -2.16
• Polar Surface Area: 99.87 Å^2
• Rotatable Bonds: 4