2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-{[2-(trifluoromethoxy)phenyl]methyl}acetamide

• ChemBase ID: 515126
• Molecular Formular: C15H17F3N4O2
• Molecular Mass: 342.3162896
• Monoisotopic Mass: 342.13036046
• SMILES: c1(c([nH]nc1C)C)C(C(=O)NCc1c(OC(F)(F)F)cccc1)N
• Canonical SMILES: O=C(C(c1c(C)n[nH]c1C)N)NCc1ccccc1OC(F)(F)F
• InChI: InChI=1S/C15H17F3N4O2/c1-8-12(9(2)22-21-8)13(19)14(23)20-7-10-5-3-4-6-11(10)24-15(16,17)18/h3-6,13H,7,19H2,1-2H3,(H,20,23)(H,21,22)
• InChIKey: QPEDVFVYYGOSBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-{[2-(trifluoromethoxy)phenyl]methyl}acetamide
• IUPAC Traditional name: 2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-{[2-(trifluoromethoxy)phenyl]methyl}acetamide
• Synonyms: 2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[2-(trifluoromethoxy)benzyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.255467
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.13586378
• LogD (pH = 7.4): 1.7035381
• Log P: 1.9963875
• Molar Refractivity: 78.1917 cm^3
• Polarizability: 30.387707 Å^3
• Polar Surface Area: 93.03 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.8
• LOG S: -3.23
• Polar Surface Area: 93.03 Å^2
• Rotatable Bonds: 5