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

• ChemBase ID: 749114
• Molecular Formular: C21H26F3N5O2
• Molecular Mass: 437.4586496
• Monoisotopic Mass: 437.20385976
• SMILES: C(C1N(Cc2cc(C(F)(F)F)ccc2)CCNC1=O)C(=O)N(CCn1nccc1)CC
• Canonical SMILES: CCN(C(=O)CC1C(=O)NCCN1Cc1cccc(c1)C(F)(F)F)CCn1cccn1
• InChI: InChI=1S/C21H26F3N5O2/c1-2-27(11-12-29-9-4-7-26-29)19(30)14-18-20(31)25-8-10-28(18)15-16-5-3-6-17(13-16)21(22,23)24/h3-7,9,13,18H,2,8,10-12,14-15H2,1H3,(H,25,31)
• InChIKey: HPRXCOQAUYAYMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.588483
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3939658
• LogD (pH = 7.4): 1.6645901
• Log P: 1.6694336
• Molar Refractivity: 121.2948 cm^3
• Polarizability: 41.299946 Å^3
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.38
• LOG S: -2.78
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 7