1-[(2,6-difluorophenyl)methyl]-N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 729106
• Molecular Formular: C15H14F2N6O3
• Molecular Mass: 364.3068664
• Monoisotopic Mass: 364.10954478
• SMILES: c1(nnn(c1)Cc1c(F)cccc1F)C(=O)NCCOc1nonc1C
• Canonical SMILES: O=C(c1nnn(c1)Cc1c(F)cccc1F)NCCOc1nonc1C
• InChI: InChI=1S/C15H14F2N6O3/c1-9-15(21-26-20-9)25-6-5-18-14(24)13-8-23(22-19-13)7-10-11(16)3-2-4-12(10)17/h2-4,8H,5-7H2,1H3,(H,18,24)
• InChIKey: DRTQGQQUCSMPRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2,6-difluorophenyl)methyl]-N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-[(2,6-difluorophenyl)methyl]-N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-1,2,3-triazole-4-carboxamide
• Synonyms: 1-(2,6-difluorobenzyl)-N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.6925535
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.448996
• LogD (pH = 7.4): 1.4489766
• Log P: 1.4489963
• Molar Refractivity: 97.7947 cm^3
• Polarizability: 31.026964 Å^3
• Polar Surface Area: 107.96 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.56
• LOG S: -2.33
• Polar Surface Area: 107.96 Å^2
• Rotatable Bonds: 7