2-(2,4-difluorophenoxy)-N-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]acetamide

• ChemBase ID: 706121
• Molecular Formular: C15H17F2N3O2
• Molecular Mass: 309.3111864
• Monoisotopic Mass: 309.12888324
• SMILES: n1[nH]c(cc1C)CC(NC(=O)COc1c(cc(cc1)F)F)C
• Canonical SMILES: O=C(NC(Cc1[nH]nc(c1)C)C)COc1ccc(cc1F)F
• InChI: InChI=1S/C15H17F2N3O2/c1-9(5-12-6-10(2)19-20-12)18-15(21)8-22-14-4-3-11(16)7-13(14)17/h3-4,6-7,9H,5,8H2,1-2H3,(H,18,21)(H,19,20)
• InChIKey: AKHMKXYKPMLSGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,4-difluorophenoxy)-N-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]acetamide
• IUPAC Traditional name: 2-(2,4-difluorophenoxy)-N-[1-(5-methyl-2H-pyrazol-3-yl)propan-2-yl]acetamide
• Synonyms: 2-(2,4-difluorophenoxy)-N-[1-methyl-2-(3-methyl-1H-pyrazol-5-yl)ethyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.3590975
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5509332
• LogD (pH = 7.4): 1.5522412
• Log P: 1.5522584
• Molar Refractivity: 77.8107 cm^3
• Polarizability: 29.038086 Å^3
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.26
• LOG S: -3.39
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 6