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

• ChemBase ID: 520976
• Molecular Formular: C20H22FN3O2
• Molecular Mass: 355.4059832
• Monoisotopic Mass: 355.16960518
• SMILES: n1(nc(c(c1)CN(CCO)C)c1ccc(cc1)OC)c1c(F)cccc1
• Canonical SMILES: OCCN(Cc1cn(nc1c1ccc(cc1)OC)c1ccccc1F)C
• InChI: InChI=1S/C20H22FN3O2/c1-23(11-12-25)13-16-14-24(19-6-4-3-5-18(19)21)22-20(16)15-7-9-17(26-2)10-8-15/h3-10,14,25H,11-13H2,1-2H3
• InChIKey: SZJLMXRJFBVQTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): 0.45491585
• LogD (pH = 7.4): 2.2065485
• Log P: 3.3284655
• Molar Refractivity: 100.6985 cm^3
• Polarizability: 40.03914 Å^3
• Polar Surface Area: 50.52 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 15.593179
• H Acceptors: 4
• H Donor: 1

供应商提供(Chembridge)

• Log P: 3.75
• LOG S: -3.99
• Polar Surface Area: 50.52 Å^2
• Rotatable Bonds: 7
• H Acceptors: 4
• H Donor: 1