N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-2-[3-oxo-1-(3-phenylpropyl)piperazin-2-yl]acetamide

• ChemBase ID: 389497
• Molecular Formular: C21H29N5O2
• Molecular Mass: 383.48726
• Monoisotopic Mass: 383.23212519
• SMILES: C1(C(=O)NCCN1CCCc1ccccc1)CC(=O)NCc1cn(nc1)CC
• Canonical SMILES: CCn1ncc(c1)CNC(=O)CC1N(CCCc2ccccc2)CCNC1=O
• InChI: InChI=1S/C21H29N5O2/c1-2-26-16-18(15-24-26)14-23-20(27)13-19-21(28)22-10-12-25(19)11-6-9-17-7-4-3-5-8-17/h3-5,7-8,15-16,19H,2,6,9-14H2,1H3,(H,22,28)(H,23,27)
• InChIKey: ZMMMFUPYKMVEPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-2-[3-oxo-1-(3-phenylpropyl)piperazin-2-yl]acetamide
• IUPAC Traditional name: N-[(1-ethylpyrazol-4-yl)methyl]-2-[3-oxo-1-(3-phenylpropyl)piperazin-2-yl]acetamide
• Synonyms: N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-2-[3-oxo-1-(3-phenylpropyl)-2-piperazinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.977721
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.32996765
• LogD (pH = 7.4): 1.0646526
• Log P: 1.2238911
• Molar Refractivity: 120.304 cm^3
• Polarizability: 41.886147 Å^3
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.21
• LOG S: -2.74
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 8