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

• ChemBase ID: 834265
• Molecular Formular: C15H16N6O2
• Molecular Mass: 312.32654
• Monoisotopic Mass: 312.13347378
• SMILES: c12c(CN(C2)c2cc(c3nc(no3)C)ccn2)cnn1CCO
• Canonical SMILES: OCCn1ncc2c1CN(C2)c1nccc(c1)c1onc(n1)C
• InChI: InChI=1S/C15H16N6O2/c1-10-18-15(23-19-10)11-2-3-16-14(6-11)20-8-12-7-17-21(4-5-22)13(12)9-20/h2-3,6-7,22H,4-5,8-9H2,1H3
• InChIKey: WBVBZXJOZKKNIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.394797
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.9572626
• LogD (pH = 7.4): 0.9617716
• Log P: 0.9618294
• Molar Refractivity: 107.2257 cm^3
• Polarizability: 31.342539 Å^3
• Polar Surface Area: 93.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.32
• LOG S: -2.52
• Polar Surface Area: 93.1 Å^2
• Rotatable Bonds: 4