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

• ChemBase ID: 711620
• Molecular Formular: C14H18N4O2
• Molecular Mass: 274.31832
• Monoisotopic Mass: 274.14297584
• SMILES: c12c(CN(C2)c2nc(C(O)C)ccc2)cnn1CCO
• Canonical SMILES: OCCn1ncc2c1CN(C2)c1cccc(n1)C(O)C
• InChI: InChI=1S/C14H18N4O2/c1-10(20)12-3-2-4-14(16-12)17-8-11-7-15-18(5-6-19)13(11)9-17/h2-4,7,10,19-20H,5-6,8-9H2,1H3
• InChIKey: BRHKXZYVHSEDKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.131571
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.024372952
• LogD (pH = 7.4): 0.46252552
• Log P: 0.47442073
• Molar Refractivity: 87.6712 cm^3
• Polarizability: 28.460964 Å^3
• Polar Surface Area: 74.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -1.22
• LOG S: -0.16
• Polar Surface Area: 74.41 Å^2
• Rotatable Bonds: 4