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

• ChemBase ID: 520220
• Molecular Formular: C21H31ClN4O
• Molecular Mass: 390.95004
• Monoisotopic Mass: 390.21863931
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)Cl)CN1CC(N(CCC(C)C)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1CCC(C)C)Cc1c[nH]nc1c1ccc(cc1)Cl
• InChI: InChI=1S/C21H31ClN4O/c1-16(2)7-9-26-11-10-25(15-20(26)8-12-27)14-18-13-23-24-21(18)17-3-5-19(22)6-4-17/h3-6,13,16,20,27H,7-12,14-15H2,1-2H3,(H,23,24)
• InChIKey: QESJEGVGTBYBGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.458196
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.45056924
• LogD (pH = 7.4): 1.9374272
• Log P: 3.7436094
• Molar Refractivity: 113.1573 cm^3
• Polarizability: 44.999336 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: 4.73
• LOG S: -2.79
• Polar Surface Area: 55.39 Å^2
• Rotatable Bonds: 7