2-{1-[1-(2-hydroxyethyl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-5-yl]-1-oxobutan-2-yl}-2,3-dihydro-1H-isoindol-1-one

• ChemBase ID: 689287
• Molecular Formular: C19H22N4O3
• Molecular Mass: 354.40298
• Monoisotopic Mass: 354.16919058
• SMILES: N1(C(=O)c2c(C1)cccc2)C(C(=O)N1Cc2c(C1)cnn2CCO)CC
• Canonical SMILES: OCCn1ncc2c1CN(C2)C(=O)C(N1Cc2c(C1=O)cccc2)CC
• InChI: InChI=1S/C19H22N4O3/c1-2-16(22-11-13-5-3-4-6-15(13)18(22)25)19(26)21-10-14-9-20-23(7-8-24)17(14)12-21/h3-6,9,16,24H,2,7-8,10-12H2,1H3
• InChIKey: RWTLJXDARPZFQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[1-(2-hydroxyethyl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-5-yl]-1-oxobutan-2-yl}-2,3-dihydro-1H-isoindol-1-one
• IUPAC Traditional name: 2-{1-[1-(2-hydroxyethyl)-4H,6H-pyrrolo[3,4-c]pyrazol-5-yl]-1-oxobutan-2-yl}-3H-isoindol-1-one
• Synonyms: 2-(1-{[1-(2-hydroxyethyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5(1H)-yl]carbonyl}propyl)isoindolin-1-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.016443
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.36555353
• LogD (pH = 7.4): 0.36560395
• Log P: 0.36560458
• Molar Refractivity: 108.4429 cm^3
• Polarizability: 36.451534 Å^3
• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.37
• LOG S: -2.78
• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 5