N-(propan-2-yl)-2-{[3-(trifluoromethyl)-1H-pyrazol-5-yl]formamido}acetamide

• ChemBase ID: 720583
• Molecular Formular: C10H13F3N4O2
• Molecular Mass: 278.2310296
• Monoisotopic Mass: 278.09906034
• SMILES: c1(cc(n[nH]1)C(F)(F)F)C(=O)NCC(=O)NC(C)C
• Canonical SMILES: CC(NC(=O)CNC(=O)c1[nH]nc(c1)C(F)(F)F)C
• InChI: InChI=1S/C10H13F3N4O2/c1-5(2)15-8(18)4-14-9(19)6-3-7(17-16-6)10(11,12)13/h3,5H,4H2,1-2H3,(H,14,19)(H,15,18)(H,16,17)
• InChIKey: QPQNBYOSHRTHEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(propan-2-yl)-2-{[3-(trifluoromethyl)-1H-pyrazol-5-yl]formamido}acetamide
• IUPAC Traditional name: N-isopropyl-2-{[5-(trifluoromethyl)-2H-pyrazol-3-yl]formamido}acetamide
• Synonyms: N-[2-(isopropylamino)-2-oxoethyl]-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.360174
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.20296144
• LogD (pH = 7.4): 0.15954006
• Log P: 0.20354584
• Molar Refractivity: 61.1706 cm^3
• Polarizability: 21.882715 Å^3
• Polar Surface Area: 86.88 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: -0.05
• LOG S: -2.5
• Polar Surface Area: 86.88 Å^2
• Rotatable Bonds: 5