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

• ChemBase ID: 580457
• Molecular Formular: C21H31FN4O
• Molecular Mass: 374.4954432
• Monoisotopic Mass: 374.24818985
• SMILES: N1(Cc2c(F)cccc2)C(CN(Cc2n[nH]c(c2)CC(C)C)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1F)Cc1n[nH]c(c1)CC(C)C
• InChI: InChI=1S/C21H31FN4O/c1-16(2)11-18-12-19(24-23-18)14-25-8-9-26(20(15-25)7-10-27)13-17-5-3-4-6-21(17)22/h3-6,12,16,20,27H,7-11,13-15H2,1-2H3,(H,23,24)
• InChIKey: XTYYENLEWZGUFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(2-fluorophenyl)methyl]-4-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}piperazin-2-yl}ethan-1-ol
• IUPAC Traditional name: 2-{1-[(2-fluorophenyl)methyl]-4-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}piperazin-2-yl}ethanol
• Synonyms: 2-{1-(2-fluorobenzyl)-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): 1.149172
• LogD (pH = 7.4): 2.6661165
• Log P: 2.8978894
• Molar Refractivity: 108.2962 cm^3
• Polarizability: 41.337723 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: 3.74
• LOG S: -2.44
• Polar Surface Area: 55.39 Å^2
• Rotatable Bonds: 7