1-[2-(2-{1H-pyrrolo[2,3-b]pyridin-4-yl}phenoxy)ethyl]-1H-imidazole

• ChemBase ID: 683379
• Molecular Formular: C18H16N4O
• Molecular Mass: 304.34584
• Monoisotopic Mass: 304.13241115
• SMILES: c1(c2c([nH]cc2)ncc1)c1c(OCCn2cncc2)cccc1
• Canonical SMILES: c1ccc(c(c1)OCCn1cncc1)c1ccnc2c1cc[nH]2
• InChI: InChI=1S/C18H16N4O/c1-2-4-17(23-12-11-22-10-9-19-13-22)15(3-1)14-5-7-20-18-16(14)6-8-21-18/h1-10,13H,11-12H2,(H,20,21)
• InChIKey: QQPQEJQHZYCMKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(2-{1H-pyrrolo[2,3-b]pyridin-4-yl}phenoxy)ethyl]-1H-imidazole
• IUPAC Traditional name: 1-[2-(2-{1H-pyrrolo[2,3-b]pyridin-4-yl}phenoxy)ethyl]imidazole
• Synonyms: 4-{2-[2-(1H-imidazol-1-yl)ethoxy]phenyl}-1H-pyrrolo[2,3-b]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.171078
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0706587
• LogD (pH = 7.4): 2.5517235
• Log P: 2.6182785
• Molar Refractivity: 88.4801 cm^3
• Polarizability: 35.658386 Å^3
• Polar Surface Area: 55.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.92
• LOG S: -3.91
• Polar Surface Area: 55.73 Å^2
• Rotatable Bonds: 5