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

• ChemBase ID: 653616
• Molecular Formular: C20H24FN3O2S
• Molecular Mass: 389.4868632
• Monoisotopic Mass: 389.15732624
• SMILES: n1(nc(c(c1)CN(CCO)CCO)c1c(sc(c1)C)C)c1c(F)cccc1
• Canonical SMILES: OCCN(Cc1cn(nc1c1cc(sc1C)C)c1ccccc1F)CCO
• InChI: InChI=1S/C20H24FN3O2S/c1-14-11-17(15(2)27-14)20-16(12-23(7-9-25)8-10-26)13-24(22-20)19-6-4-3-5-18(19)21/h3-6,11,13,25-26H,7-10,12H2,1-2H3
• InChIKey: TUWPKBQPDAXAIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}(2-hydroxyethyl)amino)ethan-1-ol
• IUPAC Traditional name: 2-({[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)pyrazol-4-yl]methyl}(2-hydroxyethyl)amino)ethanol
• Synonyms: 2,2'-({[3-(2,5-dimethyl-3-thienyl)-1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}imino)diethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.291418
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1558808
• LogD (pH = 7.4): 2.927961
• Log P: 3.8681982
• Molar Refractivity: 107.746 cm^3
• Polarizability: 42.160248 Å^3
• Polar Surface Area: 61.52 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.5
• LOG S: -3.3
• Polar Surface Area: 61.52 Å^2
• Rotatable Bonds: 8