5-(2-methyl-1-benzofuran-7-carbonyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid

• ChemBase ID: 458631
• Molecular Formular: C17H15N3O4
• Molecular Mass: 325.3187
• Monoisotopic Mass: 325.10625598
• SMILES: N1(C(c2c([nH]cn2)CC1)C(=O)O)C(=O)c1c2oc(cc2ccc1)C
• Canonical SMILES: OC(=O)C1N(CCc2c1nc[nH]2)C(=O)c1cccc2c1oc(c2)C
• InChI: InChI=1S/C17H15N3O4/c1-9-7-10-3-2-4-11(15(10)24-9)16(21)20-6-5-12-13(19-8-18-12)14(20)17(22)23/h2-4,7-8,14H,5-6H2,1H3,(H,18,19)(H,22,23)
• InChIKey: UYVQQOZKMPISEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-methyl-1-benzofuran-7-carbonyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
• IUPAC Traditional name: 5-(2-methyl-1-benzofuran-7-carbonyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
• Synonyms: 5-[(2-methyl-1-benzofuran-7-yl)carbonyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6384997
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.30126077
• LogD (pH = 7.4): -1.556467
• Log P: -0.2167
• Molar Refractivity: 85.2434 cm^3
• Polarizability: 32.891064 Å^3
• Polar Surface Area: 99.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.01
• LOG S: -2.87
• Polar Surface Area: 99.43 Å^2
• Rotatable Bonds: 2