5-({4-[1-(2-methylphenyl)-1H-pyrazol-4-yl]-1,2,3,6-tetrahydropyridin-1-yl}methyl)-1,3-oxazolidin-2-one

• ChemBase ID: 648797
• Molecular Formular: C19H22N4O2
• Molecular Mass: 338.40358
• Monoisotopic Mass: 338.17427596
• SMILES: n1(ncc(c1)C1=CCN(CC2OC(=O)NC2)CC1)c1c(C)cccc1
• Canonical SMILES: O=C1NCC(O1)CN1CCC(=CC1)c1cnn(c1)c1ccccc1C
• InChI: InChI=1S/C19H22N4O2/c1-14-4-2-3-5-18(14)23-12-16(10-21-23)15-6-8-22(9-7-15)13-17-11-20-19(24)25-17/h2-6,10,12,17H,7-9,11,13H2,1H3,(H,20,24)
• InChIKey: RNKRAHJMRUGDMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-({4-[1-(2-methylphenyl)-1H-pyrazol-4-yl]-1,2,3,6-tetrahydropyridin-1-yl}methyl)-1,3-oxazolidin-2-one
• IUPAC Traditional name: 5-({4-[1-(2-methylphenyl)pyrazol-4-yl]-3,6-dihydro-2H-pyridin-1-yl}methyl)-1,3-oxazolidin-2-one
• Synonyms: 5-{[4-[1-(2-methylphenyl)-1H-pyrazol-4-yl]-3,6-dihydropyridin-1(2H)-yl]methyl}-1,3-oxazolidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.887856
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.31754917
• LogD (pH = 7.4): 2.016875
• Log P: 2.479056
• Molar Refractivity: 97.591 cm^3
• Polarizability: 37.544 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.23
• LOG S: -2.56
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 4