5-[(2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)sulfonyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid

• ChemBase ID: 844178
• Molecular Formular: C14H12N4O6S
• Molecular Mass: 364.33328
• Monoisotopic Mass: 364.04775512
• SMILES: S(=O)(=O)(N1Cc2n(nc(c2)C(=O)O)CC1)c1cc2oc(=O)[nH]c2cc1
• Canonical SMILES: OC(=O)c1nn2c(c1)CN(CC2)S(=O)(=O)c1ccc2c(c1)oc(=O)[nH]2
• InChI: InChI=1S/C14H12N4O6S/c19-13(20)11-5-8-7-17(3-4-18(8)16-11)25(22,23)9-1-2-10-12(6-9)24-14(21)15-10/h1-2,5-6H,3-4,7H2,(H,15,21)(H,19,20)
• InChIKey: MJWXKSMAGIJTOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)sulfonyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid
• IUPAC Traditional name: 5-(2-oxo-3H-1,3-benzoxazol-6-ylsulfonyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid
• Synonyms: 5-[(2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)sulfonyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1649575
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -1.9816417
• LogD (pH = 7.4): -3.1282961
• Log P: 0.3292521
• Molar Refractivity: 96.5242 cm^3
• Polarizability: 32.400578 Å^3
• Polar Surface Area: 130.83 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 0.55
• LOG S: -2.33
• Polar Surface Area: 138.5 Å^2
• Rotatable Bonds: 2