N-ethyl-2-[3-oxo-1-(2-phenylethyl)piperazin-2-yl]-N-[2-(1H-pyrazol-1-yl)ethyl]acetamide

• ChemBase ID: 742004
• Molecular Formular: C21H29N5O2
• Molecular Mass: 383.48726
• Monoisotopic Mass: 383.23212519
• SMILES: C(C1C(=O)NCCN1CCc1ccccc1)C(=O)N(CCn1nccc1)CC
• Canonical SMILES: CCN(C(=O)CC1N(CCNC1=O)CCc1ccccc1)CCn1cccn1
• InChI: InChI=1S/C21H29N5O2/c1-2-24(15-16-26-12-6-10-23-26)20(27)17-19-21(28)22-11-14-25(19)13-9-18-7-4-3-5-8-18/h3-8,10,12,19H,2,9,11,13-17H2,1H3,(H,22,28)
• InChIKey: OMAAHBNXYDOWTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-2-[3-oxo-1-(2-phenylethyl)piperazin-2-yl]-N-[2-(1H-pyrazol-1-yl)ethyl]acetamide
• IUPAC Traditional name: N-ethyl-2-[3-oxo-1-(2-phenylethyl)piperazin-2-yl]-N-[2-(pyrazol-1-yl)ethyl]acetamide
• Synonyms: N-ethyl-2-[3-oxo-1-(2-phenylethyl)-2-piperazinyl]-N-[2-(1H-pyrazol-1-yl)ethyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.143431
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.28120553
• LogD (pH = 7.4): 0.9734959
• Log P: 1.0802463
• Molar Refractivity: 120.0761 cm^3
• Polarizability: 41.9689 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: 2.87
• LOG S: -1.79
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 8