2-[1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-1,2-oxazolidin-4-ol

• ChemBase ID: 746168
• Molecular Formular: C12H19N3O3
• Molecular Mass: 253.29756
• Monoisotopic Mass: 253.14264148
• SMILES: c1(C(=O)N2OCC(C2)O)n(nc(c1)C(C)C)CC
• Canonical SMILES: CCn1nc(cc1C(=O)N1OCC(C1)O)C(C)C
• InChI: InChI=1S/C12H19N3O3/c1-4-14-11(5-10(13-14)8(2)3)12(17)15-6-9(16)7-18-15/h5,8-9,16H,4,6-7H2,1-3H3
• InChIKey: SDOHINZJRGHENC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-1,2-oxazolidin-4-ol
• IUPAC Traditional name: 2-(2-ethyl-5-isopropylpyrazole-3-carbonyl)-1,2-oxazolidin-4-ol
• Synonyms: 2-[(1-ethyl-3-isopropyl-1H-pyrazol-5-yl)carbonyl]-4-isoxazolidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.925775
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6999947
• LogD (pH = 7.4): 0.700042
• Log P: 0.7000427
• Molar Refractivity: 77.5959 cm^3
• Polarizability: 25.206009 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.73
• LOG S: -1.74
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 3