4-[3-(4-ethylphenyl)-1H-pyrazole-5-carbonyl]-1-phenylpiperazin-2-one

• ChemBase ID: 558977
• Molecular Formular: C22H22N4O2
• Molecular Mass: 374.43568
• Monoisotopic Mass: 374.17427596
• SMILES: c1(C(=O)N2CC(=O)N(CC2)c2ccccc2)cc(n[nH]1)c1ccc(cc1)CC
• Canonical SMILES: CCc1ccc(cc1)c1n[nH]c(c1)C(=O)N1CCN(C(=O)C1)c1ccccc1
• InChI: InChI=1S/C22H22N4O2/c1-2-16-8-10-17(11-9-16)19-14-20(24-23-19)22(28)25-12-13-26(21(27)15-25)18-6-4-3-5-7-18/h3-11,14H,2,12-13,15H2,1H3,(H,23,24)
• InChIKey: XYOBBEFQHYVKNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(4-ethylphenyl)-1H-pyrazole-5-carbonyl]-1-phenylpiperazin-2-one
• IUPAC Traditional name: 4-[5-(4-ethylphenyl)-2H-pyrazole-3-carbonyl]-1-phenylpiperazin-2-one
• Synonyms: 4-{[3-(4-ethylphenyl)-1H-pyrazol-5-yl]carbonyl}-1-phenyl-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.397778
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0912418
• LogD (pH = 7.4): 3.0870783
• Log P: 3.0913155
• Molar Refractivity: 108.4099 cm^3
• Polarizability: 41.960682 Å^3
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.96
• LOG S: -3.6
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 4