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

• ChemBase ID: 314169
• Molecular Formular: C21H31FN4O
• Molecular Mass: 374.4954432
• Monoisotopic Mass: 374.24818985
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)F)CN1CC(N(CC(C)(C)C)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1CC(C)(C)C)Cc1c[nH]nc1c1ccc(cc1)F
• InChI: InChI=1S/C21H31FN4O/c1-21(2,3)15-26-10-9-25(14-19(26)8-11-27)13-17-12-23-24-20(17)16-4-6-18(22)7-5-16/h4-7,12,19,27H,8-11,13-15H2,1-3H3,(H,23,24)
• InChIKey: DUSQKZASBVYRSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.485181
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.07446681
• LogD (pH = 7.4): 1.6520684
• Log P: 3.2936525
• Molar Refractivity: 108.289 cm^3
• Polarizability: 42.775257 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: 4.03
• LOG S: -2.2
• Polar Surface Area: 55.39 Å^2
• Rotatable Bonds: 7