1-(5-{1H-pyrazolo[3,4-b]pyridin-1-yl}-1H-1,3-benzodiazol-2-yl)ethan-1-ol

• ChemBase ID: 831472
• Molecular Formular: C15H13N5O
• Molecular Mass: 279.29662
• Monoisotopic Mass: 279.11201006
• SMILES: n1(ncc2c1nccc2)c1cc2nc([nH]c2cc1)C(O)C
• Canonical SMILES: CC(c1[nH]c2c(n1)cc(cc2)n1ncc2c1nccc2)O
• InChI: InChI=1S/C15H13N5O/c1-9(21)14-18-12-5-4-11(7-13(12)19-14)20-15-10(8-17-20)3-2-6-16-15/h2-9,21H,1H3,(H,18,19)
• InChIKey: GXYNSKGNTJYOPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-{1H-pyrazolo[3,4-b]pyridin-1-yl}-1H-1,3-benzodiazol-2-yl)ethan-1-ol
• IUPAC Traditional name: 1-(5-{pyrazolo[3,4-b]pyridin-1-yl}-1H-1,3-benzodiazol-2-yl)ethanol
• Synonyms: 1-[5-(1H-pyrazolo[3,4-b]pyridin-1-yl)-1H-benzimidazol-2-yl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.728427
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3382012
• LogD (pH = 7.4): 1.3878781
• Log P: 1.3885709
• Molar Refractivity: 78.0904 cm^3
• Polarizability: 31.98812 Å^3
• Polar Surface Area: 79.62 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.59
• LOG S: -3.7
• Polar Surface Area: 79.62 Å^2
• Rotatable Bonds: 2