2-{5-[(2-phenyl-1,3-oxazol-4-yl)methyl]-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-1-yl}ethan-1-ol

• ChemBase ID: 408574
• Molecular Formular: C17H18N4O2
• Molecular Mass: 310.35042
• Monoisotopic Mass: 310.14297584
• SMILES: c12c(n(nc1)CCO)CN(C2)Cc1nc(oc1)c1ccccc1
• Canonical SMILES: OCCn1ncc2c1CN(C2)Cc1coc(n1)c1ccccc1
• InChI: InChI=1S/C17H18N4O2/c22-7-6-21-16-11-20(9-14(16)8-18-21)10-15-12-23-17(19-15)13-4-2-1-3-5-13/h1-5,8,12,22H,6-7,9-11H2
• InChIKey: RULCCKHDTSTNCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{5-[(2-phenyl-1,3-oxazol-4-yl)methyl]-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-1-yl}ethan-1-ol
• IUPAC Traditional name: 2-{5-[(2-phenyl-1,3-oxazol-4-yl)methyl]-4H,6H-pyrrolo[3,4-c]pyrazol-1-yl}ethanol
• Synonyms: 2-[5-[(2-phenyl-1,3-oxazol-4-yl)methyl]-5,6-dihydropyrrolo[3,4-c]pyrazol-1(4H)-yl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.394823
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0026675
• LogD (pH = 7.4): 1.0949231
• Log P: 1.0962358
• Molar Refractivity: 108.1299 cm^3
• Polarizability: 33.520382 Å^3
• Polar Surface Area: 67.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.33
• LOG S: -0.74
• Polar Surface Area: 67.32 Å^2
• Rotatable Bonds: 5