4-fluoro-N-{2-[3-(oxolan-3-yl)-1H-1,2,4-triazol-5-yl]ethyl}benzamide

• ChemBase ID: 822251
• Molecular Formular: C15H17FN4O2
• Molecular Mass: 304.3194832
• Monoisotopic Mass: 304.13355402
• SMILES: n1c(n[nH]c1CCNC(=O)c1ccc(cc1)F)C1COCC1
• Canonical SMILES: Fc1ccc(cc1)C(=O)NCCc1[nH]nc(n1)C1COCC1
• InChI: InChI=1S/C15H17FN4O2/c16-12-3-1-10(2-4-12)15(21)17-7-5-13-18-14(20-19-13)11-6-8-22-9-11/h1-4,11H,5-9H2,(H,17,21)(H,18,19,20)
• InChIKey: GGXMYNGZZGUZFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-N-{2-[3-(oxolan-3-yl)-1H-1,2,4-triazol-5-yl]ethyl}benzamide
• IUPAC Traditional name: 4-fluoro-N-{2-[5-(oxolan-3-yl)-2H-1,2,4-triazol-3-yl]ethyl}benzamide
• Synonyms: 4-fluoro-N-{2-[3-(tetrahydrofuran-3-yl)-1H-1,2,4-triazol-5-yl]ethyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.020836
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.421419
• LogD (pH = 7.4): 1.332453
• Log P: 1.422759
• Molar Refractivity: 80.3701 cm^3
• Polarizability: 29.36856 Å^3
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.97
• LOG S: -2.25
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 5