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

• ChemBase ID: 619266
• Molecular Formular: C13H17N5O2
• Molecular Mass: 275.30638
• Monoisotopic Mass: 275.13822481
• SMILES: c1(oc(nn1)C1CCC1)N1Cc2c(C1)cnn2CCO
• Canonical SMILES: OCCn1ncc2c1CN(C2)c1nnc(o1)C1CCC1
• InChI: InChI=1S/C13H17N5O2/c19-5-4-18-11-8-17(7-10(11)6-14-18)13-16-15-12(20-13)9-2-1-3-9/h6,9,19H,1-5,7-8H2
• InChIKey: VPKKJODCBRRIEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.3947935
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.22781733
• LogD (pH = 7.4): 0.22786796
• Log P: 0.22786862
• Molar Refractivity: 85.5668 cm^3
• Polarizability: 26.801426 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: -1.04
• LOG S: -1.68
• Polar Surface Area: 80.21 Å^2
• Rotatable Bonds: 4