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

• ChemBase ID: 757921
• Molecular Formular: C12H13N3O3S
• Molecular Mass: 279.31492
• Monoisotopic Mass: 279.06776229
• SMILES: c1(C(=O)N2OCC(C2)O)cc(n[nH]1)c1sc(cc1)C
• Canonical SMILES: Cc1ccc(s1)c1cc([nH]n1)C(=O)N1CC(CO1)O
• InChI: InChI=1S/C12H13N3O3S/c1-7-2-3-11(19-7)9-4-10(14-13-9)12(17)15-5-8(16)6-18-15/h2-4,8,16H,5-6H2,1H3,(H,13,14)
• InChIKey: FZTPMGHRTLGNHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carbonyl]-1,2-oxazolidin-4-ol
• IUPAC Traditional name: 2-[5-(5-methylthiophen-2-yl)-2H-pyrazole-3-carbonyl]-1,2-oxazolidin-4-ol
• Synonyms: 2-{[3-(5-methyl-2-thienyl)-1H-pyrazol-5-yl]carbonyl}-4-isoxazolidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.688995
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3004736
• LogD (pH = 7.4): 1.2795264
• Log P: 1.300751
• Molar Refractivity: 70.5488 cm^3
• Polarizability: 27.518099 Å^3
• Polar Surface Area: 78.45 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.26
• LOG S: -2.33
• Polar Surface Area: 78.45 Å^2
• Rotatable Bonds: 2