4-(1-ethyl-1H-pyrazole-4-carbonyl)-1-(2-phenylphenyl)piperazin-2-one

• ChemBase ID: 502897
• Molecular Formular: C22H22N4O2
• Molecular Mass: 374.43568
• Monoisotopic Mass: 374.17427596
• SMILES: c1(C(=O)N2CC(=O)N(c3c(c4ccccc4)cccc3)CC2)cn(nc1)CC
• Canonical SMILES: CCn1ncc(c1)C(=O)N1CCN(C(=O)C1)c1ccccc1c1ccccc1
• InChI: InChI=1S/C22H22N4O2/c1-2-25-15-18(14-23-25)22(28)24-12-13-26(21(27)16-24)20-11-7-6-10-19(20)17-8-4-3-5-9-17/h3-11,14-15H,2,12-13,16H2,1H3
• InChIKey: STISIFCSRNLCDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-ethyl-1H-pyrazole-4-carbonyl)-1-(2-phenylphenyl)piperazin-2-one
• IUPAC Traditional name: 4-(1-ethylpyrazole-4-carbonyl)-1-(2-phenylphenyl)piperazin-2-one
• Synonyms: 1-(2-biphenylyl)-4-[(1-ethyl-1H-pyrazol-4-yl)carbonyl]-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.278713
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.307945
• LogD (pH = 7.4): 2.3079576
• Log P: 2.307958
• Molar Refractivity: 119.2268 cm^3
• Polarizability: 41.95383 Å^3
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.82
• LOG S: -3.48
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 4