5-fluoro-2-hydroxy-N-{[2-(1H-1,2,4-triazol-1-yl)phenyl]methyl}benzamide

• ChemBase ID: 707855
• Molecular Formular: C16H13FN4O2
• Molecular Mass: 312.2984232
• Monoisotopic Mass: 312.1022539
• SMILES: c1(C(=O)NCc2c(n3ncnc3)cccc2)c(ccc(c1)F)O
• Canonical SMILES: Fc1ccc(c(c1)C(=O)NCc1ccccc1n1cncn1)O
• InChI: InChI=1S/C16H13FN4O2/c17-12-5-6-15(22)13(7-12)16(23)19-8-11-3-1-2-4-14(11)21-10-18-9-20-21/h1-7,9-10,22H,8H2,(H,19,23)
• InChIKey: XZHKNMVVFAYVEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-2-hydroxy-N-{[2-(1H-1,2,4-triazol-1-yl)phenyl]methyl}benzamide
• IUPAC Traditional name: 5-fluoro-2-hydroxy-N-{[2-(1,2,4-triazol-1-yl)phenyl]methyl}benzamide
• Synonyms: 5-fluoro-2-hydroxy-N-[2-(1H-1,2,4-triazol-1-yl)benzyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.92816
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.6587677
• LogD (pH = 7.4): 2.5486548
• Log P: 2.6604707
• Molar Refractivity: 84.3788 cm^3
• Polarizability: 31.08417 Å^3
• Polar Surface Area: 80.04 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: 2.93
• LOG S: -3.4
• Polar Surface Area: 80.04 Å^2
• Rotatable Bonds: 4