3-{[4-(pyridin-4-yl)-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]amino}benzoic acid

• ChemBase ID: 223898
• Molecular Formular: C19H17N5O3
• Molecular Mass: 363.36998
• Monoisotopic Mass: 363.13313943
• SMILES: N1(C(=O)Nc2cc(C(=O)O)ccc2)C(c2c(nc[nH]2)CC1)c1ccncc1
• Canonical SMILES: O=C(N1CCc2c(C1c1ccncc1)[nH]cn2)Nc1cccc(c1)C(=O)O
• InChI: InChI=1S/C19H17N5O3/c25-18(26)13-2-1-3-14(10-13)23-19(27)24-9-6-15-16(22-11-21-15)17(24)12-4-7-20-8-5-12/h1-5,7-8,10-11,17H,6,9H2,(H,21,22)(H,23,27)(H,25,26)
• InChIKey: MOEXCQNQTXHNIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[4-(pyridin-4-yl)-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]amino}benzoic acid
• IUPAC Traditional name: 3-[4-(pyridin-4-yl)-3H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonylamino]benzoic acid

Database IDs

• PubChem SID: 164279808
• PubChem CID: 49652579

CALCULATED PROPERTIES

• Acid pKa: 3.8790324
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.25345862
• LogD (pH = 7.4): -1.3274323
• Log P: -0.33877045
• Molar Refractivity: 98.9499 cm^3
• Polarizability: 36.75447 Å^3
• Polar Surface Area: 111.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds