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

• ChemBase ID: 597270
• Molecular Formular: C22H34N4O2
• Molecular Mass: 386.53096
• Monoisotopic Mass: 386.26817635
• SMILES: n1[nH]c(cc1CN1CC(N(Cc2ccc(cc2)OCC)CC1)CCO)C(C)C
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1)OCC)Cc1n[nH]c(c1)C(C)C
• InChI: InChI=1S/C22H34N4O2/c1-4-28-21-7-5-18(6-8-21)14-26-11-10-25(16-20(26)9-12-27)15-19-13-22(17(2)3)24-23-19/h5-8,13,17,20,27H,4,9-12,14-16H2,1-3H3,(H,23,24)
• InChIKey: TXAPWBXSCCCENM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.176841
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.394785
• LogD (pH = 7.4): 2.1035972
• Log P: 2.5877092
• Molar Refractivity: 114.6136 cm^3
• Polarizability: 44.208187 Å^3
• Polar Surface Area: 64.62 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.52
• LOG S: -2.61
• Polar Surface Area: 64.62 Å^2
• Rotatable Bonds: 6