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

• ChemBase ID: 688602
• Molecular Formular: C21H24FN3O2
• Molecular Mass: 369.4325632
• Monoisotopic Mass: 369.18525524
• SMILES: n1(nc(c(c1)CN(CCO)CC)c1ccc(cc1)OC)c1c(F)cccc1
• Canonical SMILES: OCCN(Cc1cn(nc1c1ccc(cc1)OC)c1ccccc1F)CC
• InChI: InChI=1S/C21H24FN3O2/c1-3-24(12-13-26)14-17-15-25(20-7-5-4-6-19(20)22)23-21(17)16-8-10-18(27-2)11-9-16/h4-11,15,26H,3,12-14H2,1-2H3
• InChIKey: KHWAOPYAOSGMMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.592618
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.61740017
• LogD (pH = 7.4): 2.3030524
• Log P: 3.6852734
• Molar Refractivity: 105.4471 cm^3
• Polarizability: 41.883408 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: 4.28
• LOG S: -4.54
• Polar Surface Area: 50.52 Å^2
• Rotatable Bonds: 8