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

• ChemBase ID: 564849
• Molecular Formular: C26H25N3O3
• Molecular Mass: 427.495
• Monoisotopic Mass: 427.18959168
• SMILES: c1(c(nn(c1)c1ccccc1)c1cc2c(OCO2)cc1)CN(Cc1ccccc1)CCO
• Canonical SMILES: OCCN(Cc1cn(nc1c1ccc2c(c1)OCO2)c1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C26H25N3O3/c30-14-13-28(16-20-7-3-1-4-8-20)17-22-18-29(23-9-5-2-6-10-23)27-26(22)21-11-12-24-25(15-21)32-19-31-24/h1-12,15,18,30H,13-14,16-17,19H2
• InChIKey: BXTLEXLTAXIUDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[3-(2H-1,3-benzodioxol-5-yl)-1-phenyl-1H-pyrazol-4-yl]methyl}(benzyl)amino)ethan-1-ol
• IUPAC Traditional name: 2-({[3-(2H-1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]methyl}(benzyl)amino)ethanol
• Synonyms: 2-[{[3-(1,3-benzodioxol-5-yl)-1-phenyl-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): 1.8999456
• LogD (pH = 7.4): 3.6650186
• Log P: 4.691141
• Molar Refractivity: 124.3984 cm^3
• Polarizability: 49.96875 Å^3
• Polar Surface Area: 59.75 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 4.62
• LOG S: -3.61
• Polar Surface Area: 59.75 Å^2
• Rotatable Bonds: 8