1-[(2,6-difluorophenyl)methyl]-N-(3-ethoxypropyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 383032
• Molecular Formular: C15H18F2N4O2
• Molecular Mass: 324.3258264
• Monoisotopic Mass: 324.13978228
• SMILES: c1(nnn(c1)Cc1c(F)cccc1F)C(=O)NCCCOCC
• Canonical SMILES: CCOCCCNC(=O)c1nnn(c1)Cc1c(F)cccc1F
• InChI: InChI=1S/C15H18F2N4O2/c1-2-23-8-4-7-18-15(22)14-10-21(20-19-14)9-11-12(16)5-3-6-13(11)17/h3,5-6,10H,2,4,7-9H2,1H3,(H,18,22)
• InChIKey: FYCLPHYAWJCXIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2,6-difluorophenyl)methyl]-N-(3-ethoxypropyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-[(2,6-difluorophenyl)methyl]-N-(3-ethoxypropyl)-1,2,3-triazole-4-carboxamide
• Synonyms: 1-(2,6-difluorobenzyl)-N-(3-ethoxypropyl)-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.721502
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8600656
• LogD (pH = 7.4): 1.8600476
• Log P: 1.8600659
• Molar Refractivity: 92.6244 cm^3
• Polarizability: 29.869047 Å^3
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.68
• LOG S: -4.3
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 6