5-(4-ethanesulfonamidobenzoyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid

• ChemBase ID: 583119
• Molecular Formular: C16H18N4O5S
• Molecular Mass: 378.40292
• Monoisotopic Mass: 378.0997907
• SMILES: N1(C(Cc2c(C1)nc[nH]2)C(=O)O)C(=O)c1ccc(NS(=O)(=O)CC)cc1
• Canonical SMILES: CCS(=O)(=O)Nc1ccc(cc1)C(=O)N1Cc2nc[nH]c2CC1C(=O)O
• InChI: InChI=1S/C16H18N4O5S/c1-2-26(24,25)19-11-5-3-10(4-6-11)15(21)20-8-13-12(17-9-18-13)7-14(20)16(22)23/h3-6,9,14,19H,2,7-8H2,1H3,(H,17,18)(H,22,23)
• InChIKey: XKLORQKUKFAFKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-ethanesulfonamidobenzoyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• IUPAC Traditional name: 5-(4-ethanesulfonamidobenzoyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• Synonyms: 5-{4-[(ethylsulfonyl)amino]benzoyl}-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0939205
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -2.123442
• LogD (pH = 7.4): -3.3510454
• Log P: -2.0485802
• Molar Refractivity: 92.658 cm^3
• Polarizability: 35.861572 Å^3
• Polar Surface Area: 132.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -0.91
• LOG S: -2.49
• Polar Surface Area: 132.46 Å^2
• Rotatable Bonds: 4