4-(benzyloxy)-1-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}butan-1-one

• ChemBase ID: 648419
• Molecular Formular: C17H21N3O2
• Molecular Mass: 299.36754
• Monoisotopic Mass: 299.16337693
• SMILES: c12c([nH]cn1)CCN(C2)C(=O)CCCOCc1ccccc1
• Canonical SMILES: O=C(N1CCc2c(C1)nc[nH]2)CCCOCc1ccccc1
• InChI: InChI=1S/C17H21N3O2/c21-17(20-9-8-15-16(11-20)19-13-18-15)7-4-10-22-12-14-5-2-1-3-6-14/h1-3,5-6,13H,4,7-12H2,(H,18,19)
• InChIKey: ZKNJYPVQUQSFPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(benzyloxy)-1-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}butan-1-one
• IUPAC Traditional name: 4-(benzyloxy)-1-{1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl}butan-1-one
• Synonyms: 5-[4-(benzyloxy)butanoyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.444838
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.38044477
• LogD (pH = 7.4): 0.895081
• Log P: 0.91175246
• Molar Refractivity: 85.1224 cm^3
• Polarizability: 32.632256 Å^3
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.5
• LOG S: -2.66
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 6