2-(1-benzyl-4-{[1-(3-chlorophenyl)-1H-pyrazol-4-yl]methyl}piperazin-2-yl)ethan-1-ol

• ChemBase ID: 585396
• Molecular Formular: C23H27ClN4O
• Molecular Mass: 410.93968
• Monoisotopic Mass: 410.18733918
• SMILES: n1(ncc(c1)CN1CC(N(Cc2ccccc2)CC1)CCO)c1cc(Cl)ccc1
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1)Cc1cnn(c1)c1cccc(c1)Cl
• InChI: InChI=1S/C23H27ClN4O/c24-21-7-4-8-22(13-21)28-17-20(14-25-28)15-26-10-11-27(23(18-26)9-12-29)16-19-5-2-1-3-6-19/h1-8,13-14,17,23,29H,9-12,15-16,18H2
• InChIKey: HALIIDAOGDHSLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-benzyl-4-{[1-(3-chlorophenyl)-1H-pyrazol-4-yl]methyl}piperazin-2-yl)ethan-1-ol
• IUPAC Traditional name: 2-(1-benzyl-4-{[1-(3-chlorophenyl)pyrazol-4-yl]methyl}piperazin-2-yl)ethanol
• Synonyms: 2-(1-benzyl-4-{[1-(3-chlorophenyl)-1H-pyrazol-4-yl]methyl}-2-piperazinyl)ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921743
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9366603
• LogD (pH = 7.4): 2.710764
• Log P: 3.6057231
• Molar Refractivity: 119.2578 cm^3
• Polarizability: 46.54519 Å^3
• Polar Surface Area: 44.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.74
• LOG S: -3.58
• Polar Surface Area: 44.53 Å^2
• Rotatable Bonds: 7