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

• ChemBase ID: 718431
• Molecular Formular: C20H19N3O2
• Molecular Mass: 333.38376
• Monoisotopic Mass: 333.14772686
• SMILES: N1(C(=O)c2cc(c3c(OC)cccc3)ccc2)Cc2c([nH]cn2)CC1
• Canonical SMILES: COc1ccccc1c1cccc(c1)C(=O)N1CCc2c(C1)nc[nH]2
• InChI: InChI=1S/C20H19N3O2/c1-25-19-8-3-2-7-16(19)14-5-4-6-15(11-14)20(24)23-10-9-17-18(12-23)22-13-21-17/h2-8,11,13H,9-10,12H2,1H3,(H,21,22)
• InChIKey: UVSYVTDZZCLFBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(2-methoxyphenyl)benzoyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• IUPAC Traditional name: 5-[3-(2-methoxyphenyl)benzoyl]-1H,4H,6H,7H-imidazo[4,5-c]pyridine
• Synonyms: 5-[(2'-methoxybiphenyl-3-yl)carbonyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.444684
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6482774
• LogD (pH = 7.4): 2.162793
• Log P: 2.1794555
• Molar Refractivity: 96.8719 cm^3
• Polarizability: 37.835224 Å^3
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.37
• LOG S: -2.8
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 3