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

• ChemBase ID: 506969
• Molecular Formular: C23H28N4O
• Molecular Mass: 376.49462
• Monoisotopic Mass: 376.22631154
• SMILES: c1(c(n[nH]c1)c1ccccc1)CN1CC(N(Cc2ccccc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1)Cc1c[nH]nc1c1ccccc1
• InChI: InChI=1S/C23H28N4O/c28-14-11-22-18-26(12-13-27(22)16-19-7-3-1-4-8-19)17-21-15-24-25-23(21)20-9-5-2-6-10-20/h1-10,15,22,28H,11-14,16-18H2,(H,24,25)
• InChIKey: WHBDTPCGHRUURA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.46017
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.3452621
• LogD (pH = 7.4): 2.0905888
• Log P: 3.2531197
• Molar Refractivity: 114.5429 cm^3
• Polarizability: 45.42412 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: 3.67
• LOG S: -2.27
• Polar Surface Area: 55.39 Å^2
• Rotatable Bonds: 7