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

• ChemBase ID: 524310
• Molecular Formular: C24H30N4O
• Molecular Mass: 390.5212
• Monoisotopic Mass: 390.2419616
• SMILES: N1(Cc2c(C)cccc2)C(CN(Cc2ccc(n3nccc3)cc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1C)Cc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C24H30N4O/c1-20-5-2-3-6-22(20)18-27-15-14-26(19-24(27)11-16-29)17-21-7-9-23(10-8-21)28-13-4-12-25-28/h2-10,12-13,24,29H,11,14-19H2,1H3
• InChIKey: QNZHWOVYHKGTOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(2-methylphenyl)methyl]-4-{[4-(1H-pyrazol-1-yl)phenyl]methyl}piperazin-2-yl}ethan-1-ol
• IUPAC Traditional name: 2-{1-[(2-methylphenyl)methyl]-4-{[4-(pyrazol-1-yl)phenyl]methyl}piperazin-2-yl}ethanol
• Synonyms: 2-{1-(2-methylbenzyl)-4-[4-(1H-pyrazol-1-yl)benzyl]-2-piperazinyl}ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921743
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.4738845
• LogD (pH = 7.4): 2.1745965
• Log P: 3.5151
• Molar Refractivity: 119.4942 cm^3
• Polarizability: 46.485718 Å^3
• Polar Surface Area: 44.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.28
• LOG S: -2.41
• Polar Surface Area: 44.53 Å^2
• Rotatable Bonds: 7