2-[4-(3,5-dimethyl-1H-pyrazol-1-yl)benzoyl]-1,2-oxazolidin-4-ol

• ChemBase ID: 685828
• Molecular Formular: C15H17N3O3
• Molecular Mass: 287.31378
• Monoisotopic Mass: 287.12699142
• SMILES: n1(nc(cc1C)C)c1ccc(C(=O)N2OCC(C2)O)cc1
• Canonical SMILES: OC1CON(C1)C(=O)c1ccc(cc1)n1nc(cc1C)C
• InChI: InChI=1S/C15H17N3O3/c1-10-7-11(2)18(16-10)13-5-3-12(4-6-13)15(20)17-8-14(19)9-21-17/h3-7,14,19H,8-9H2,1-2H3
• InChIKey: GWVLDBQZGFUUJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(3,5-dimethyl-1H-pyrazol-1-yl)benzoyl]-1,2-oxazolidin-4-ol
• IUPAC Traditional name: 2-[4-(3,5-dimethylpyrazol-1-yl)benzoyl]-1,2-oxazolidin-4-ol
• Synonyms: 2-[4-(3,5-dimethyl-1H-pyrazol-1-yl)benzoyl]-4-isoxazolidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.925845
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0359168
• LogD (pH = 7.4): 1.0372146
• Log P: 1.0372313
• Molar Refractivity: 78.3764 cm^3
• Polarizability: 29.88404 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.46
• LOG S: -1.69
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 2