N-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-2-[3-oxo-1-(2-phenylethyl)piperazin-2-yl]acetamide

• ChemBase ID: 471958
• Molecular Formular: C22H31N5O2
• Molecular Mass: 397.51384
• Monoisotopic Mass: 397.24777526
• SMILES: c1([nH]nc(c1)CNC(=O)CC1C(=O)NCCN1CCc1ccccc1)C(C)(C)C
• Canonical SMILES: O=C(CC1N(CCNC1=O)CCc1ccccc1)NCc1n[nH]c(c1)C(C)(C)C
• InChI: InChI=1S/C22H31N5O2/c1-22(2,3)19-13-17(25-26-19)15-24-20(28)14-18-21(29)23-10-12-27(18)11-9-16-7-5-4-6-8-16/h4-8,13,18H,9-12,14-15H2,1-3H3,(H,23,29)(H,24,28)(H,25,26)
• InChIKey: JJVDHRKLNJMVOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-2-[3-oxo-1-(2-phenylethyl)piperazin-2-yl]acetamide
• IUPAC Traditional name: N-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-2-[3-oxo-1-(2-phenylethyl)piperazin-2-yl]acetamide
• Synonyms: N-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-2-[3-oxo-1-(2-phenylethyl)-2-piperazinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.58062
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.50625175
• LogD (pH = 7.4): 1.7436218
• Log P: 1.8453678
• Molar Refractivity: 113.7596 cm^3
• Polarizability: 43.72704 Å^3
• Polar Surface Area: 90.12 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.88
• LOG S: -2.98
• Polar Surface Area: 90.12 Å^2
• Rotatable Bonds: 8