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

• ChemBase ID: 463953
• Molecular Formular: C15H15N5O2
• Molecular Mass: 297.3119
• Monoisotopic Mass: 297.12257475
• SMILES: n1c(N2Cc3c(C2)cnn3CCO)onc1c1ccccc1
• Canonical SMILES: OCCn1ncc2c1CN(C2)c1onc(n1)c1ccccc1
• InChI: InChI=1S/C15H15N5O2/c21-7-6-20-13-10-19(9-12(13)8-16-20)15-17-14(18-22-15)11-4-2-1-3-5-11/h1-5,8,21H,6-7,9-10H2
• InChIKey: GJJSOWYSMHNOQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(3-phenyl-1,2,4-oxadiazol-5-yl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-1-yl]ethan-1-ol
• IUPAC Traditional name: 2-[5-(3-phenyl-1,2,4-oxadiazol-5-yl)-4H,6H-pyrrolo[3,4-c]pyrazol-1-yl]ethanol
• Synonyms: 2-[5-(3-phenyl-1,2,4-oxadiazol-5-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): 2.0489843
• LogD (pH = 7.4): 2.0490358
• Log P: 2.0490365
• Molar Refractivity: 104.2275 cm^3
• Polarizability: 30.442383 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: 0.22
• LOG S: -2.87
• Polar Surface Area: 80.21 Å^2
• Rotatable Bonds: 4