N-(4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}phenyl)ethane-1-sulfonamide

• ChemBase ID: 822564
• Molecular Formular: C15H18N4O3S
• Molecular Mass: 334.39342
• Monoisotopic Mass: 334.10996146
• SMILES: S(=O)(=O)(Nc1ccc(C(=O)N2Cc3c([nH]cn3)CC2)cc1)CC
• Canonical SMILES: CCS(=O)(=O)Nc1ccc(cc1)C(=O)N1CCc2c(C1)nc[nH]2
• InChI: InChI=1S/C15H18N4O3S/c1-2-23(21,22)18-12-5-3-11(4-6-12)15(20)19-8-7-13-14(9-19)17-10-16-13/h3-6,10,18H,2,7-9H2,1H3,(H,16,17)
• InChIKey: XZRLBTGNGGDQRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}phenyl)ethane-1-sulfonamide
• IUPAC Traditional name: N-(4-{1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}phenyl)ethanesulfonamide
• Synonyms: N-[4-(1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-ylcarbonyl)phenyl]ethanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.188502
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.95921975
• LogD (pH = 7.4): -0.4508336
• Log P: -0.42796224
• Molar Refractivity: 86.8281 cm^3
• Polarizability: 33.40567 Å^3
• Polar Surface Area: 95.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.36
• LOG S: -2.64
• Polar Surface Area: 95.16 Å^2
• Rotatable Bonds: 3