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

• ChemBase ID: 540846
• Molecular Formular: C24H30N4O
• Molecular Mass: 390.5212
• Monoisotopic Mass: 390.2419616
• SMILES: c1(c(nn(c1)c1ccc(cc1)C)c1cc(ccc1)C)CN1CCN(CC1)CCO
• Canonical SMILES: OCCN1CCN(CC1)Cc1cn(nc1c1cccc(c1)C)c1ccc(cc1)C
• InChI: InChI=1S/C24H30N4O/c1-19-6-8-23(9-7-19)28-18-22(17-27-12-10-26(11-13-27)14-15-29)24(25-28)21-5-3-4-20(2)16-21/h3-9,16,18,29H,10-15,17H2,1-2H3
• InChIKey: QVYIYOHUOPEPAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.593098
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5456839
• LogD (pH = 7.4): 3.320212
• Log P: 4.217397
• Molar Refractivity: 120.1514 cm^3
• Polarizability: 47.81526 Å^3
• Polar Surface Area: 44.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.64
• LOG S: -3.45
• Polar Surface Area: 44.53 Å^2
• Rotatable Bonds: 6