2-[2-({2-phenyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}methyl)phenoxy]ethan-1-ol

• ChemBase ID: 764814
• Molecular Formular: C21H23N3O2
• Molecular Mass: 349.42622
• Monoisotopic Mass: 349.17902699
• SMILES: n1c2c([nH]c1c1ccccc1)CCN(C2)Cc1c(OCCO)cccc1
• Canonical SMILES: OCCOc1ccccc1CN1CCc2c(C1)nc([nH]2)c1ccccc1
• InChI: InChI=1S/C21H23N3O2/c25-12-13-26-20-9-5-4-8-17(20)14-24-11-10-18-19(15-24)23-21(22-18)16-6-2-1-3-7-16/h1-9,25H,10-15H2,(H,22,23)
• InChIKey: VCRWQACEQNRYSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-({2-phenyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}methyl)phenoxy]ethan-1-ol
• IUPAC Traditional name: 2-[2-({2-phenyl-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl}methyl)phenoxy]ethanol
• Synonyms: 2-{2-[(2-phenyl-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl)methyl]phenoxy}ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.255449
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2896754
• LogD (pH = 7.4): 2.428833
• Log P: 2.5103028
• Molar Refractivity: 112.8005 cm^3
• Polarizability: 40.073128 Å^3
• Polar Surface Area: 61.38 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.1
• LOG S: -2.53
• Polar Surface Area: 61.38 Å^2
• Rotatable Bonds: 6