2-[4-(benzyloxy)-3-methylphenyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine

• ChemBase ID: 730049
• Molecular Formular: C20H21N3O
• Molecular Mass: 319.40024
• Monoisotopic Mass: 319.16846231
• SMILES: n1c([nH]c2c1CNCC2)c1cc(c(OCc2ccccc2)cc1)C
• Canonical SMILES: Cc1cc(ccc1OCc1ccccc1)c1nc2c([nH]1)CCNC2
• InChI: InChI=1S/C20H21N3O/c1-14-11-16(20-22-17-9-10-21-12-18(17)23-20)7-8-19(14)24-13-15-5-3-2-4-6-15/h2-8,11,21H,9-10,12-13H2,1H3,(H,22,23)
• InChIKey: DNEXWUFADHCNIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(benzyloxy)-3-methylphenyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• IUPAC Traditional name: 2-[4-(benzyloxy)-3-methylphenyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• Synonyms: 2-[4-(benzyloxy)-3-methylphenyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.327122
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.76607925
• LogD (pH = 7.4): 2.4903343
• Log P: 3.3307781
• Molar Refractivity: 106.2547 cm^3
• Polarizability: 37.554867 Å^3
• Polar Surface Area: 49.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.35
• LOG S: -3.38
• Polar Surface Area: 49.94 Å^2
• Rotatable Bonds: 4