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

• ChemBase ID: 549003
• Molecular Formular: C23H27ClN4O
• Molecular Mass: 410.93968
• Monoisotopic Mass: 410.18733918
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)Cl)CN1CC(N(Cc2ccccc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1)Cc1c[nH]nc1c1ccc(cc1)Cl
• InChI: InChI=1S/C23H27ClN4O/c24-21-8-6-19(7-9-21)23-20(14-25-26-23)16-27-11-12-28(22(17-27)10-13-29)15-18-4-2-1-3-5-18/h1-9,14,22,29H,10-13,15-17H2,(H,25,26)
• InChIKey: MYTKPIAPOTZWIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.458193
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.9711531
• LogD (pH = 7.4): 2.721371
• Log P: 3.8571644
• Molar Refractivity: 119.3477 cm^3
• Polarizability: 47.236584 Å^3
• Polar Surface Area: 55.39 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.43
• LOG S: -3.0
• Polar Surface Area: 55.39 Å^2
• Rotatable Bonds: 7