1-(4-{[1-(2,5-dimethylphenyl)-3-phenyl-1H-pyrazol-4-yl]methyl}piperazin-1-yl)ethan-1-one

• ChemBase ID: 856168
• Molecular Formular: C24H28N4O
• Molecular Mass: 388.50532
• Monoisotopic Mass: 388.22631154
• SMILES: n1(nc(c(c1)CN1CCN(C(=O)C)CC1)c1ccccc1)c1c(ccc(c1)C)C
• Canonical SMILES: Cc1ccc(c(c1)n1cc(c(n1)c1ccccc1)CN1CCN(CC1)C(=O)C)C
• InChI: InChI=1S/C24H28N4O/c1-18-9-10-19(2)23(15-18)28-17-22(24(25-28)21-7-5-4-6-8-21)16-26-11-13-27(14-12-26)20(3)29/h4-10,15,17H,11-14,16H2,1-3H3
• InChIKey: BYYICKQVXRHSFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-{[1-(2,5-dimethylphenyl)-3-phenyl-1H-pyrazol-4-yl]methyl}piperazin-1-yl)ethan-1-one
• IUPAC Traditional name: 1-(4-{[1-(2,5-dimethylphenyl)-3-phenylpyrazol-4-yl]methyl}piperazin-1-yl)ethanone
• Synonyms: 1-acetyl-4-{[1-(2,5-dimethylphenyl)-3-phenyl-1H-pyrazol-4-yl]methyl}piperazine

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5899448
• LogD (pH = 7.4): 3.9781475
• Log P: 4.1343937
• Molar Refractivity: 118.1303 cm^3
• Polarizability: 46.855003 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 0
• Log P: 4.32
• LOG S: -3.8