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

• ChemBase ID: 728036
• Molecular Formular: C12H14N4O3
• Molecular Mass: 262.26456
• Monoisotopic Mass: 262.10659033
• SMILES: c1(C(=O)N2OCC(C2)O)cc(n[nH]1)c1n(ccc1)C
• Canonical SMILES: OC1CON(C1)C(=O)c1[nH]nc(c1)c1cccn1C
• InChI: InChI=1S/C12H14N4O3/c1-15-4-2-3-11(15)9-5-10(14-13-9)12(18)16-6-8(17)7-19-16/h2-5,8,17H,6-7H2,1H3,(H,13,14)
• InChIKey: FYMYATNOTPUFEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.072696
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.10118264
• LogD (pH = 7.4): 0.092397906
• Log P: 0.10130339
• Molar Refractivity: 68.1356 cm^3
• Polarizability: 26.528358 Å^3
• Polar Surface Area: 83.38 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: -1.41
• LOG S: -1.22
• Polar Surface Area: 83.38 Å^2
• Rotatable Bonds: 2