5-[2-(benzenesulfonyl)ethyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid

• ChemBase ID: 857606
• Molecular Formular: C15H17N3O4S
• Molecular Mass: 335.37818
• Monoisotopic Mass: 335.09397704
• SMILES: S(=O)(=O)(CCN1C(Cc2c(nc[nH]2)C1)C(=O)O)c1ccccc1
• Canonical SMILES: OC(=O)C1Cc2[nH]cnc2CN1CCS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C15H17N3O4S/c19-15(20)14-8-12-13(17-10-16-12)9-18(14)6-7-23(21,22)11-4-2-1-3-5-11/h1-5,10,14H,6-9H2,(H,16,17)(H,19,20)
• InChIKey: AZOXBCWTRNSPBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(benzenesulfonyl)ethyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• IUPAC Traditional name: 5-[2-(benzenesulfonyl)ethyl]-1H,4H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• Synonyms: 5-[2-(phenylsulfonyl)ethyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 2
• Log P: 0.25
• LOG S: -3.93
• Polar Surface Area: 103.36 Å^2
• Rotatable Bonds: 5
• H Acceptors: 6

JChem

• LogD (pH = 5.5): -1.3623315
• LogD (pH = 7.4): -2.5020118
• Log P: -1.3443007
• Molar Refractivity: 83.7567 cm^3
• Polarizability: 33.292366 Å^3
• Polar Surface Area: 103.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 0.6542571
• H Acceptors: 6
• H Donor: 2