N-methyl-2-(3-oxo-1-{[2-(trifluoromethyl)phenyl]methyl}piperazin-2-yl)-N-[2-(1H-pyrazol-4-yl)ethyl]acetamide

• ChemBase ID: 335788
• Molecular Formular: C20H24F3N5O2
• Molecular Mass: 423.4320696
• Monoisotopic Mass: 423.18820969
• SMILES: C(C1N(Cc2c(C(F)(F)F)cccc2)CCNC1=O)C(=O)N(CCc1c[nH]nc1)C
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(CCc1c[nH]nc1)C)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C20H24F3N5O2/c1-27(8-6-14-11-25-26-12-14)18(29)10-17-19(30)24-7-9-28(17)13-15-4-2-3-5-16(15)20(21,22)23/h2-5,11-12,17H,6-10,13H2,1H3,(H,24,30)(H,25,26)
• InChIKey: KNLIDUAKZNLZMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-2-(3-oxo-1-{[2-(trifluoromethyl)phenyl]methyl}piperazin-2-yl)-N-[2-(1H-pyrazol-4-yl)ethyl]acetamide
• IUPAC Traditional name: N-methyl-2-(3-oxo-1-{[2-(trifluoromethyl)phenyl]methyl}piperazin-2-yl)-N-[2-(1H-pyrazol-4-yl)ethyl]acetamide
• Synonyms: N-methyl-2-{3-oxo-1-[2-(trifluoromethyl)benzyl]-2-piperazinyl}-N-[2-(1H-pyrazol-4-yl)ethyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.5479965
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0247321
• LogD (pH = 7.4): 1.3928641
• Log P: 1.4003631
• Molar Refractivity: 106.6088 cm^3
• Polarizability: 39.47834 Å^3
• Polar Surface Area: 81.33 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.13
• LOG S: -1.48
• Polar Surface Area: 81.33 Å^2
• Rotatable Bonds: 7