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

• ChemBase ID: 425135
• Molecular Formular: C21H23ClFN3O
• Molecular Mass: 387.8782232
• Monoisotopic Mass: 387.15136827
• SMILES: c1(c(nn(c1)c1ccc(cc1)F)c1c(Cl)cccc1)CN(C(C)C)CCO
• Canonical SMILES: OCCN(C(C)C)Cc1cn(nc1c1ccccc1Cl)c1ccc(cc1)F
• InChI: InChI=1S/C21H23ClFN3O/c1-15(2)25(11-12-27)13-16-14-26(18-9-7-17(23)8-10-18)24-21(16)19-5-3-4-6-20(19)22/h3-10,14-15,27H,11-13H2,1-2H3
• InChIKey: FRFSDWGRIVQVLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.59208
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6385602
• LogD (pH = 7.4): 3.2082005
• Log P: 4.8635645
• Molar Refractivity: 108.2075 cm^3
• Polarizability: 43.073997 Å^3
• Polar Surface Area: 41.29 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.96
• LOG S: -4.28
• Polar Surface Area: 41.29 Å^2
• Rotatable Bonds: 6