2-(4-{[3-(2H-1,3-benzodioxol-5-yl)-1-benzyl-1H-pyrazol-4-yl]methyl}piperazin-1-yl)ethan-1-ol

• ChemBase ID: 317570
• Molecular Formular: C24H28N4O3
• Molecular Mass: 420.50412
• Monoisotopic Mass: 420.21614078
• SMILES: c1(c(nn(c1)Cc1ccccc1)c1cc2c(OCO2)cc1)CN1CCN(CC1)CCO
• Canonical SMILES: OCCN1CCN(CC1)Cc1cn(nc1c1ccc2c(c1)OCO2)Cc1ccccc1
• InChI: InChI=1S/C24H28N4O3/c29-13-12-26-8-10-27(11-9-26)16-21-17-28(15-19-4-2-1-3-5-19)25-24(21)20-6-7-22-23(14-20)31-18-30-22/h1-7,14,17,29H,8-13,15-16,18H2
• InChIKey: OBKOWGRKLCCTQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{[3-(2H-1,3-benzodioxol-5-yl)-1-benzyl-1H-pyrazol-4-yl]methyl}piperazin-1-yl)ethan-1-ol
• IUPAC Traditional name: 2-(4-{[3-(2H-1,3-benzodioxol-5-yl)-1-benzylpyrazol-4-yl]methyl}piperazin-1-yl)ethanol
• Synonyms: 2-(4-{[3-(1,3-benzodioxol-5-yl)-1-benzyl-1H-pyrazol-4-yl]methyl}-1-piperazinyl)ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.593098
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.29168895
• LogD (pH = 7.4): 2.065545
• Log P: 2.8803024
• Molar Refractivity: 130.9902 cm^3
• Polarizability: 47.74083 Å^3
• Polar Surface Area: 62.99 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 3.15
• LOG S: -1.6
• Polar Surface Area: 62.99 Å^2
• Rotatable Bonds: 7