5-{[3-(3-methylbutoxy)phenyl]methyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine

• ChemBase ID: 735885
• Molecular Formular: C18H25N3O
• Molecular Mass: 299.4106
• Monoisotopic Mass: 299.19976244
• SMILES: c12c([nH]cn1)CCN(C2)Cc1cc(OCCC(C)C)ccc1
• Canonical SMILES: CC(CCOc1cccc(c1)CN1CCc2c(C1)nc[nH]2)C
• InChI: InChI=1S/C18H25N3O/c1-14(2)7-9-22-16-5-3-4-15(10-16)11-21-8-6-17-18(12-21)20-13-19-17/h3-5,10,13-14H,6-9,11-12H2,1-2H3,(H,19,20)
• InChIKey: ZFTPYYYFXNOHBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[3-(3-methylbutoxy)phenyl]methyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• IUPAC Traditional name: 5-{[3-(3-methylbutoxy)phenyl]methyl}-1H,4H,6H,7H-imidazo[4,5-c]pyridine
• Synonyms: 5-[3-(3-methylbutoxy)benzyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.044271
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8278927
• LogD (pH = 7.4): 2.4631164
• Log P: 2.7865527
• Molar Refractivity: 89.8288 cm^3
• Polarizability: 34.709297 Å^3
• Polar Surface Area: 41.15 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: 2.98
• LOG S: -2.92
• Polar Surface Area: 41.15 Å^2
• Rotatable Bonds: 6