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

• ChemBase ID: 832214
• Molecular Formular: C21H32N4O
• Molecular Mass: 356.50498
• Monoisotopic Mass: 356.25761166
• SMILES: n1[nH]c(cc1CN1CC(N(CCc2ccccc2)CC1)CCO)C(C)C
• Canonical SMILES: OCCC1CN(CCN1CCc1ccccc1)Cc1n[nH]c(c1)C(C)C
• InChI: InChI=1S/C21H32N4O/c1-17(2)21-14-19(22-23-21)15-24-11-12-25(20(16-24)9-13-26)10-8-18-6-4-3-5-7-18/h3-7,14,17,20,26H,8-13,15-16H2,1-2H3,(H,22,23)
• InChIKey: PNWMTESOGKDSLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.176842
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.08845365
• LogD (pH = 7.4): 1.6796025
• Log P: 2.6772337
• Molar Refractivity: 108.1568 cm^3
• Polarizability: 41.627594 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: 3.39
• LOG S: -2.63
• Polar Surface Area: 55.39 Å^2
• Rotatable Bonds: 7