2-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{[3-(trifluoromethoxy)phenyl]methyl}acetamide

• ChemBase ID: 780782
• Molecular Formular: C15H16F3N3O2
• Molecular Mass: 327.3016496
• Monoisotopic Mass: 327.11946143
• SMILES: n1(nc(cc1C)C)CC(=O)NCc1cc(OC(F)(F)F)ccc1
• Canonical SMILES: O=C(Cn1nc(cc1C)C)NCc1cccc(c1)OC(F)(F)F
• InChI: InChI=1S/C15H16F3N3O2/c1-10-6-11(2)21(20-10)9-14(22)19-8-12-4-3-5-13(7-12)23-15(16,17)18/h3-7H,8-9H2,1-2H3,(H,19,22)
• InChIKey: NJYBQPBOIZYAGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{[3-(trifluoromethoxy)phenyl]methyl}acetamide
• IUPAC Traditional name: 2-(3,5-dimethylpyrazol-1-yl)-N-{[3-(trifluoromethoxy)phenyl]methyl}acetamide
• Synonyms: 2-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[3-(trifluoromethoxy)benzyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.279766
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7798214
• LogD (pH = 7.4): 2.7823064
• Log P: 2.7823389
• Molar Refractivity: 85.189 cm^3
• Polarizability: 28.866528 Å^3
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.81
• LOG S: -4.81
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 5