methyl 3-({4-phenyl-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}amino)benzoate

• ChemBase ID: 223448
• Molecular Formular: C21H20N4O3
• Molecular Mass: 376.4085
• Monoisotopic Mass: 376.15354052
• SMILES: N1(C(=O)Nc2cc(C(=O)OC)ccc2)C(c2c(nc[nH]2)CC1)c1ccccc1
• Canonical SMILES: COC(=O)c1cccc(c1)NC(=O)N1CCc2c(C1c1ccccc1)[nH]cn2
• InChI: InChI=1S/C21H20N4O3/c1-28-20(26)15-8-5-9-16(12-15)24-21(27)25-11-10-17-18(23-13-22-17)19(25)14-6-3-2-4-7-14/h2-9,12-13,19H,10-11H2,1H3,(H,22,23)(H,24,27)
• InChIKey: ZZBYXMANTWDEBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-({4-phenyl-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}amino)benzoate
• IUPAC Traditional name: methyl 3-{4-phenyl-3H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonylamino}benzoate

Database IDs

• PubChem SID: 164279358
• PubChem CID: 49652235

CALCULATED PROPERTIES

• Acid pKa: 12.053951
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.1326225
• LogD (pH = 7.4): 2.6881597
• Log P: 2.7081962
• Molar Refractivity: 105.8759 cm^3
• Polarizability: 39.71767 Å^3
• Polar Surface Area: 87.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds