2-{1-[(2-ethoxyphenyl)methyl]-4-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}piperazin-2-yl}ethan-1-ol

• ChemBase ID: 853219
• Molecular Formular: C22H34N4O2
• Molecular Mass: 386.53096
• Monoisotopic Mass: 386.26817635
• SMILES: n1(ncc(c1)CN1CC(N(Cc2c(OCC)cccc2)CC1)CCO)C(C)C
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1OCC)Cc1cnn(c1)C(C)C
• InChI: InChI=1S/C22H34N4O2/c1-4-28-22-8-6-5-7-20(22)16-25-11-10-24(17-21(25)9-12-27)14-19-13-23-26(15-19)18(2)3/h5-8,13,15,18,21,27H,4,9-12,14,16-17H2,1-3H3
• InChIKey: ZKHCSQOVJPXPRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(2-ethoxyphenyl)methyl]-4-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}piperazin-2-yl}ethan-1-ol
• IUPAC Traditional name: 2-{1-[(2-ethoxyphenyl)methyl]-4-[(1-isopropylpyrazol-4-yl)methyl]piperazin-2-yl}ethanol
• Synonyms: 2-{1-(2-ethoxybenzyl)-4-[(1-isopropyl-1H-pyrazol-4-yl)methyl]-2-piperazinyl}ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921743
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.1196524
• LogD (pH = 7.4): 1.8295848
• Log P: 2.3162398
• Molar Refractivity: 125.3739 cm^3
• Polarizability: 44.2064 Å^3
• Polar Surface Area: 53.76 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.18
• LOG S: -1.81
• Polar Surface Area: 53.76 Å^2
• Rotatable Bonds: 6