2-[5-(5-propyl-1,3,4-oxadiazole-2-carbonyl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-1-yl]ethan-1-ol

• ChemBase ID: 491320
• Molecular Formular: C13H17N5O3
• Molecular Mass: 291.30578
• Monoisotopic Mass: 291.13313943
• SMILES: c1(nnc(o1)CCC)C(=O)N1Cc2c(C1)cnn2CCO
• Canonical SMILES: CCCc1nnc(o1)C(=O)N1Cc2c(C1)cnn2CCO
• InChI: InChI=1S/C13H17N5O3/c1-2-3-11-15-16-12(21-11)13(20)17-7-9-6-14-18(4-5-19)10(9)8-17/h6,19H,2-5,7-8H2,1H3
• InChIKey: SODXUQCNIGYJEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(5-propyl-1,3,4-oxadiazole-2-carbonyl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-1-yl]ethan-1-ol
• IUPAC Traditional name: 2-[5-(5-propyl-1,3,4-oxadiazole-2-carbonyl)-4H,6H-pyrrolo[3,4-c]pyrazol-1-yl]ethanol
• Synonyms: 2-[5-[(5-propyl-1,3,4-oxadiazol-2-yl)carbonyl]-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): -0.9681994
• LogD (pH = 7.4): -0.96814895
• Log P: -0.9681483
• Molar Refractivity: 87.2416 cm^3
• Polarizability: 27.459833 Å^3
• Polar Surface Area: 97.28 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -1.29
• LOG S: -1.53
• Polar Surface Area: 97.28 Å^2
• Rotatable Bonds: 5