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

• ChemBase ID: 437487
• Molecular Formular: C16H16N4O4
• Molecular Mass: 328.32264
• Monoisotopic Mass: 328.11715501
• SMILES: c12c(CN(C(=O)Nc3cc4C(=O)OCc4cc3)C2)cnn1CCO
• Canonical SMILES: OCCn1ncc2c1CN(C2)C(=O)Nc1ccc2c(c1)C(=O)OC2
• InChI: InChI=1S/C16H16N4O4/c21-4-3-20-14-8-19(7-11(14)6-17-20)16(23)18-12-2-1-10-9-24-15(22)13(10)5-12/h1-2,5-6,21H,3-4,7-9H2,(H,18,23)
• InChIKey: WYUUZXYKHLUFRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.916007
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.012875641
• LogD (pH = 7.4): 0.0129247345
• Log P: 0.012926634
• Molar Refractivity: 98.2114 cm^3
• Polarizability: 31.856142 Å^3
• Polar Surface Area: 96.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.26
• LOG S: -1.83
• Polar Surface Area: 96.69 Å^2
• Rotatable Bonds: 3