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

• ChemBase ID: 714186
• Molecular Formular: C22H34N4O
• Molecular Mass: 370.53156
• Monoisotopic Mass: 370.27326173
• SMILES: c1(c(c2c(ccc(c2)C)C)n[nH]c1)CN1CC(N(CC(C)C)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1CC(C)C)Cc1c[nH]nc1c1cc(C)ccc1C
• InChI: InChI=1S/C22H34N4O/c1-16(2)13-26-9-8-25(15-20(26)7-10-27)14-19-12-23-24-22(19)21-11-17(3)5-6-18(21)4/h5-6,11-12,16,20,27H,7-10,13-15H2,1-4H3,(H,23,24)
• InChIKey: ZOTLTOWLVYNTHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-1-(2-methylpropyl)piperazin-2-yl)ethan-1-ol
• IUPAC Traditional name: 2-(4-{[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-1-(2-methylpropyl)piperazin-2-yl)ethanol
• Synonyms: 2-(4-{[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-1-isobutyl-2-piperazinyl)ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.470968
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.51674503
• LogD (pH = 7.4): 2.018256
• Log P: 3.7997925
• Molar Refractivity: 113.7569 cm^3
• Polarizability: 44.862843 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: 4.14
• LOG S: -2.5
• Polar Surface Area: 55.39 Å^2
• Rotatable Bonds: 6