2-{[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}-1,2-oxazolidine

• ChemBase ID: 837717
• Molecular Formular: C21H22FN3O2
• Molecular Mass: 367.4166832
• Monoisotopic Mass: 367.16960518
• SMILES: n1(nc(c(c1)CN1OCCC1)c1cc(c(cc1)OC)F)c1c(C)cccc1
• Canonical SMILES: COc1ccc(cc1F)c1nn(cc1CN1CCCO1)c1ccccc1C
• InChI: InChI=1S/C21H22FN3O2/c1-15-6-3-4-7-19(15)25-14-17(13-24-10-5-11-27-24)21(23-25)16-8-9-20(26-2)18(22)12-16/h3-4,6-9,12,14H,5,10-11,13H2,1-2H3
• InChIKey: JPOCXOCMHSZIEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}-1,2-oxazolidine
• IUPAC Traditional name: 2-{[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)pyrazol-4-yl]methyl}-1,2-oxazolidine
• Synonyms: 2-{[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}isoxazolidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.033435
• LogD (pH = 7.4): 4.033488
• Log P: 4.0334888
• Molar Refractivity: 103.296 cm^3
• Polarizability: 41.13989 Å^3
• Polar Surface Area: 39.52 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.87
• LOG S: -3.85
• Polar Surface Area: 39.52 Å^2
• Rotatable Bonds: 4