1-(2-hydroxyethyl)-N-[2-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazole-5-carboxamide

• ChemBase ID: 493654
• Molecular Formular: C17H19N5O4
• Molecular Mass: 357.36386
• Monoisotopic Mass: 357.14370411
• SMILES: c12c(CN(C(=O)Nc3c(N4C(=O)OCC4)cccc3)C2)cnn1CCO
• Canonical SMILES: OCCn1ncc2c1CN(C2)C(=O)Nc1ccccc1N1CCOC1=O
• InChI: InChI=1S/C17H19N5O4/c23-7-5-22-15-11-20(10-12(15)9-18-22)16(24)19-13-3-1-2-4-14(13)21-6-8-26-17(21)25/h1-4,9,23H,5-8,10-11H2,(H,19,24)
• InChIKey: VFJPXNBATXZCCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-hydroxyethyl)-N-[2-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazole-5-carboxamide
• IUPAC Traditional name: 1-(2-hydroxyethyl)-N-[2-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-4H,6H-pyrrolo[3,4-c]pyrazole-5-carboxamide
• Synonyms: 1-(2-hydroxyethyl)-N-[2-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-4,6-dihydropyrrolo[3,4-c]pyrazole-5(1H)-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.0988455
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.007713918
• LogD (pH = 7.4): 0.0077561
• Log P: 0.007764998
• Molar Refractivity: 105.265 cm^3
• Polarizability: 34.86233 Å^3
• Polar Surface Area: 99.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.75
• LOG S: -2.48
• Polar Surface Area: 99.93 Å^2
• Rotatable Bonds: 4