2-{1-[(2-ethoxyphenyl)methyl]-4-(3-methyl-1H-pyrazole-5-carbonyl)piperazin-2-yl}ethan-1-ol

• ChemBase ID: 713170
• Molecular Formular: C20H28N4O3
• Molecular Mass: 372.46132
• Monoisotopic Mass: 372.21614078
• SMILES: c1(C(=O)N2CC(N(Cc3c(OCC)cccc3)CC2)CCO)[nH]nc(c1)C
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1OCC)C(=O)c1[nH]nc(c1)C
• InChI: InChI=1S/C20H28N4O3/c1-3-27-19-7-5-4-6-16(19)13-23-9-10-24(14-17(23)8-11-25)20(26)18-12-15(2)21-22-18/h4-7,12,17,25H,3,8-11,13-14H2,1-2H3,(H,21,22)
• InChIKey: JEEXSMMREFGZKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(2-ethoxyphenyl)methyl]-4-(3-methyl-1H-pyrazole-5-carbonyl)piperazin-2-yl}ethan-1-ol
• IUPAC Traditional name: 2-{1-[(2-ethoxyphenyl)methyl]-4-(5-methyl-2H-pyrazole-3-carbonyl)piperazin-2-yl}ethanol
• Synonyms: 2-{1-(2-ethoxybenzyl)-4-[(3-methyl-1H-pyrazol-5-yl)carbonyl]-2-piperazinyl}ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.845327
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.15666126
• LogD (pH = 7.4): 0.78071904
• Log P: 0.8271477
• Molar Refractivity: 105.7886 cm^3
• Polarizability: 40.00654 Å^3
• Polar Surface Area: 81.69 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.18
• LOG S: -3.38
• Polar Surface Area: 81.69 Å^2
• Rotatable Bonds: 7