3-ethyl-4-{[3-(4-phenylphenyl)-1H-pyrazol-4-yl]methyl}piperazin-2-one

• ChemBase ID: 674843
• Molecular Formular: C22H24N4O
• Molecular Mass: 360.45216
• Monoisotopic Mass: 360.19501141
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)c1ccccc1)CN1C(C(=O)NCC1)CC
• Canonical SMILES: CCC1N(CCNC1=O)Cc1c[nH]nc1c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C22H24N4O/c1-2-20-22(27)23-12-13-26(20)15-19-14-24-25-21(19)18-10-8-17(9-11-18)16-6-4-3-5-7-16/h3-11,14,20H,2,12-13,15H2,1H3,(H,23,27)(H,24,25)
• InChIKey: HNPZAJSMQCPOTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-4-{[3-(4-phenylphenyl)-1H-pyrazol-4-yl]methyl}piperazin-2-one
• IUPAC Traditional name: 3-ethyl-4-{[3-(4-phenylphenyl)-1H-pyrazol-4-yl]methyl}piperazin-2-one
• Synonyms: 4-{[3-(4-biphenylyl)-1H-pyrazol-4-yl]methyl}-3-ethyl-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.109531
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.4949682
• LogD (pH = 7.4): 3.6356401
• Log P: 3.713606
• Molar Refractivity: 108.0409 cm^3
• Polarizability: 44.02954 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.47
• LOG S: -3.94
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 5