2-(1-benzyl-4-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}piperazin-2-yl)ethan-1-ol

• ChemBase ID: 596789
• Molecular Formular: C21H32N4O
• Molecular Mass: 356.50498
• Monoisotopic Mass: 356.25761166
• SMILES: N1(C(CN(Cc2n[nH]c(c2)CC(C)C)CC1)CCO)Cc1ccccc1
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1)Cc1n[nH]c(c1)CC(C)C
• InChI: InChI=1S/C21H32N4O/c1-17(2)12-19-13-20(23-22-19)15-24-9-10-25(21(16-24)8-11-26)14-18-6-4-3-5-7-18/h3-7,13,17,21,26H,8-12,14-16H2,1-2H3,(H,22,23)
• InChIKey: SXVDIZKYNDZGTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-benzyl-4-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}piperazin-2-yl)ethan-1-ol
• IUPAC Traditional name: 2-(1-benzyl-4-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}piperazin-2-yl)ethanol
• Synonyms: 2-{1-benzyl-4-[(5-isobutyl-1H-pyrazol-3-yl)methyl]-2-piperazinyl}ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.343021
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.20667996
• LogD (pH = 7.4): 1.9781499
• Log P: 2.7551875
• Molar Refractivity: 108.0798 cm^3
• Polarizability: 41.703728 Å^3
• Polar Surface Area: 55.39 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.6
• LOG S: -2.18
• Polar Surface Area: 55.39 Å^2
• Rotatable Bonds: 7