2-({[3-(2-chlorophenyl)-1-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}(ethyl)amino)ethan-1-ol

• ChemBase ID: 328136
• Molecular Formular: C21H24ClN3O2
• Molecular Mass: 385.88716
• Monoisotopic Mass: 385.1557047
• SMILES: c1(c(nn(c1)c1ccc(cc1)OC)c1c(Cl)cccc1)CN(CCO)CC
• Canonical SMILES: OCCN(Cc1cn(nc1c1ccccc1Cl)c1ccc(cc1)OC)CC
• InChI: InChI=1S/C21H24ClN3O2/c1-3-24(12-13-26)14-16-15-25(17-8-10-18(27-2)11-9-17)23-21(16)19-6-4-5-7-20(19)22/h4-11,15,26H,3,12-14H2,1-2H3
• InChIKey: JPBFOPDANINOEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[3-(2-chlorophenyl)-1-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}(ethyl)amino)ethan-1-ol
• IUPAC Traditional name: 2-({[3-(2-chlorophenyl)-1-(4-methoxyphenyl)pyrazol-4-yl]methyl}(ethyl)amino)ethanol
• Synonyms: 2-[{[3-(2-chlorophenyl)-1-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}(ethyl)amino]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.592618
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0795001
• LogD (pH = 7.4): 2.7655294
• Log P: 4.146616
• Molar Refractivity: 110.0355 cm^3
• Polarizability: 44.115585 Å^3
• Polar Surface Area: 50.52 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.46
• LOG S: -4.81
• Polar Surface Area: 50.52 Å^2
• Rotatable Bonds: 8