5-{9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carbonyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid

• ChemBase ID: 510523
• Molecular Formular: C19H16N4O4
• Molecular Mass: 364.35474
• Monoisotopic Mass: 364.11715501
• SMILES: c1(C(=O)N2C(c3c([nH]cn3)CC2)C(=O)O)c(=O)c2c3n(c1)CCc3ccc2
• Canonical SMILES: OC(=O)C1N(CCc2c1nc[nH]2)C(=O)c1cn2CCc3c2c(c1=O)ccc3
• InChI: InChI=1S/C19H16N4O4/c24-17-11-3-1-2-10-4-6-22(15(10)11)8-12(17)18(25)23-7-5-13-14(21-9-20-13)16(23)19(26)27/h1-3,8-9,16H,4-7H2,(H,20,21)(H,26,27)
• InChIKey: LONSGYAFGTXJIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{9-oxo-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-4(12),5,7,10-tetraene-10-carbonyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
• IUPAC Traditional name: 5-{9-oxo-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-4(12),5,7,10-tetraene-10-carbonyl}-1H,4H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
• Synonyms: 5-[(6-oxo-1,2-dihydro-6H-pyrrolo[3,2,1-ij]quinolin-5-yl)carbonyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0367353
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.9235922
• LogD (pH = 7.4): -2.1724854
• Log P: -0.8427042
• Molar Refractivity: 96.5758 cm^3
• Polarizability: 35.63348 Å^3
• Polar Surface Area: 106.6 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: -0.88
• LOG S: -2.42
• Polar Surface Area: 108.29 Å^2
• Rotatable Bonds: 2