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

• ChemBase ID: 436900
• Molecular Formular: C27H27N3O3
• Molecular Mass: 441.52158
• Monoisotopic Mass: 441.20524174
• SMILES: c1(c(nn(c1)Cc1ccccc1)c1cc2c(OCO2)cc1)CN(Cc1ccccc1)CCO
• Canonical SMILES: OCCN(Cc1cn(nc1c1ccc2c(c1)OCO2)Cc1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C27H27N3O3/c31-14-13-29(16-21-7-3-1-4-8-21)18-24-19-30(17-22-9-5-2-6-10-22)28-27(24)23-11-12-25-26(15-23)33-20-32-25/h1-12,15,19,31H,13-14,16-18,20H2
• InChIKey: VCNUXPNJNVRMKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.591953
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.938237
• LogD (pH = 7.4): 3.699475
• Log P: 4.757656
• Molar Refractivity: 139.5527 cm^3
• Polarizability: 51.034798 Å^3
• Polar Surface Area: 59.75 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 4.45
• LOG S: -3.52
• Polar Surface Area: 59.75 Å^2
• Rotatable Bonds: 9