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

• ChemBase ID: 553901
• Molecular Formular: C23H36N4O2
• Molecular Mass: 400.55754
• Monoisotopic Mass: 400.28382641
• SMILES: N1(C(CN(Cc2n[nH]c(c2)CC(C)C)CC1)CCO)Cc1ccc(cc1)OCC
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1)OCC)Cc1n[nH]c(c1)CC(C)C
• InChI: InChI=1S/C23H36N4O2/c1-4-29-23-7-5-19(6-8-23)15-27-11-10-26(17-22(27)9-12-28)16-21-14-20(24-25-21)13-18(2)3/h5-8,14,18,22,28H,4,9-13,15-17H2,1-3H3,(H,24,25)
• InChIKey: RZBXHHNRUHYWRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.343021
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.7561645
• LogD (pH = 7.4): 2.4664898
• Log P: 2.9543242
• Molar Refractivity: 119.2916 cm^3
• Polarizability: 46.051937 Å^3
• Polar Surface Area: 64.62 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 4.05
• LOG S: -2.89
• Polar Surface Area: 64.62 Å^2
• Rotatable Bonds: 7