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

• ChemBase ID: 577308
• Molecular Formular: C12H17N5O2
• Molecular Mass: 263.29568
• Monoisotopic Mass: 263.13822481
• SMILES: n1c(N2Cc3c(C2)cnn3CCO)noc1C(C)C
• Canonical SMILES: OCCn1ncc2c1CN(C2)c1noc(n1)C(C)C
• InChI: InChI=1S/C12H17N5O2/c1-8(2)11-14-12(15-19-11)16-6-9-5-13-17(3-4-18)10(9)7-16/h5,8,18H,3-4,6-7H2,1-2H3
• InChIKey: NSTOHNVTBOXLLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.394794
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.9380959
• LogD (pH = 7.4): 0.93814725
• Log P: 0.9381479
• Molar Refractivity: 82.9312 cm^3
• Polarizability: 25.680298 Å^3
• Polar Surface Area: 80.21 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.09
• LOG S: -1.5
• Polar Surface Area: 80.21 Å^2
• Rotatable Bonds: 4