5-[4-hydroxy-1-(4-methylphenyl)-6-oxo-1,6-dihydropyridazine-3-carbonyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid

• ChemBase ID: 716605
• Molecular Formular: C19H17N5O5
• Molecular Mass: 395.36878
• Monoisotopic Mass: 395.12296867
• SMILES: c1(nn(c(=O)cc1O)c1ccc(cc1)C)C(=O)N1C(c2c([nH]cn2)CC1)C(=O)O
• Canonical SMILES: OC(=O)C1N(CCc2c1nc[nH]2)C(=O)c1nn(c2ccc(cc2)C)c(=O)cc1O
• InChI: InChI=1S/C19H17N5O5/c1-10-2-4-11(5-3-10)24-14(26)8-13(25)16(22-24)18(27)23-7-6-12-15(21-9-20-12)17(23)19(28)29/h2-5,8-9,17,25H,6-7H2,1H3,(H,20,21)(H,28,29)
• InChIKey: XGJWUPPNBYFETK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[4-hydroxy-1-(4-methylphenyl)-6-oxo-1,6-dihydropyridazine-3-carbonyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
• IUPAC Traditional name: 5-[4-hydroxy-1-(4-methylphenyl)-6-oxopyridazine-3-carbonyl]-1H,4H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
• Synonyms: 5-{[4-hydroxy-1-(4-methylphenyl)-6-oxo-1,6-dihydro-3-pyridazinyl]carbonyl}-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.8654284
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -0.9655092
• LogD (pH = 7.4): -3.9019303
• Log P: -0.41759267
• Molar Refractivity: 101.8536 cm^3
• Polarizability: 37.767193 Å^3
• Polar Surface Area: 139.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 3
• Log P: -1.23
• LOG S: -2.34
• Polar Surface Area: 141.41 Å^2
• Rotatable Bonds: 3