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

• ChemBase ID: 414909
• Molecular Formular: C22H34N4O2
• Molecular Mass: 386.53096
• Monoisotopic Mass: 386.26817635
• SMILES: N1(C(CN(Cc2n[nH]c(c2)CC(C)C)CC1)CCO)Cc1cc(OC)ccc1
• Canonical SMILES: OCCC1CN(CCN1Cc1cccc(c1)OC)Cc1n[nH]c(c1)CC(C)C
• InChI: InChI=1S/C22H34N4O2/c1-17(2)11-19-13-20(24-23-19)15-25-8-9-26(21(16-25)7-10-27)14-18-5-4-6-22(12-18)28-3/h4-6,12-13,17,21,27H,7-11,14-16H2,1-3H3,(H,23,24)
• InChIKey: BOFLETROIGNYDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.343021
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.42133376
• LogD (pH = 7.4): 2.1252172
• Log P: 2.597516
• Molar Refractivity: 114.543 cm^3
• Polarizability: 44.20871 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: -2.07
• Polar Surface Area: 64.62 Å^2
• Rotatable Bonds: 7