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

• ChemBase ID: 567740
• Molecular Formular: C16H14N4O
• Molecular Mass: 278.30856
• Monoisotopic Mass: 278.11676109
• SMILES: n1c([nH]c2c1cc(c1c3c([nH]cc3)ncc1)cc2)C(O)C
• Canonical SMILES: CC(c1[nH]c2c(n1)cc(cc2)c1ccnc2c1cc[nH]2)O
• InChI: InChI=1S/C16H14N4O/c1-9(21)15-19-13-3-2-10(8-14(13)20-15)11-4-6-17-16-12(11)5-7-18-16/h2-9,21H,1H3,(H,17,18)(H,19,20)
• InChIKey: FABJBRCPGNKNLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.025334
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.9481027
• LogD (pH = 7.4): 2.0286727
• Log P: 2.029862
• Molar Refractivity: 79.6237 cm^3
• Polarizability: 33.627182 Å^3
• Polar Surface Area: 77.59 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.48
• LOG S: -4.46
• Polar Surface Area: 77.59 Å^2
• Rotatable Bonds: 2