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

• ChemBase ID: 862077
• Molecular Formular: C20H29ClN4O
• Molecular Mass: 376.92346
• Monoisotopic Mass: 376.20298925
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)Cl)CN1CC(N(CC(C)C)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1CC(C)C)Cc1c[nH]nc1c1ccc(cc1)Cl
• InChI: InChI=1S/C20H29ClN4O/c1-15(2)12-25-9-8-24(14-19(25)7-10-26)13-17-11-22-23-20(17)16-3-5-18(21)6-4-16/h3-6,11,15,19,26H,7-10,12-14H2,1-2H3,(H,22,23)
• InChIKey: WHCAINUQMRSXMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.458196
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.09579629
• LogD (pH = 7.4): 1.5995153
• Log P: 3.3769946
• Molar Refractivity: 108.4793 cm^3
• Polarizability: 43.15487 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: 4.2
• LOG S: -2.39
• Polar Surface Area: 55.39 Å^2
• Rotatable Bonds: 6