3-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-2-yl}-1-(4-methylbenzenesulfonyl)-1H-indole

• ChemBase ID: 532759
• Molecular Formular: C21H20N4O2S
• Molecular Mass: 392.4741
• Monoisotopic Mass: 392.1306969
• SMILES: S(=O)(=O)(n1cc(c2nc3c([nH]2)CCNC3)c2c1cccc2)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)n1cc(c2c1cccc2)c1nc2c([nH]1)CCNC2
• InChI: InChI=1S/C21H20N4O2S/c1-14-6-8-15(9-7-14)28(26,27)25-13-17(16-4-2-3-5-20(16)25)21-23-18-10-11-22-12-19(18)24-21/h2-9,13,22H,10-12H2,1H3,(H,23,24)
• InChIKey: ZWHYHMAGZLPEJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-2-yl}-1-(4-methylbenzenesulfonyl)-1H-indole
• IUPAC Traditional name: 3-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-2-yl}-1-(4-methylbenzenesulfonyl)indole
• Synonyms: 2-{1-[(4-methylphenyl)sulfonyl]-1H-indol-3-yl}-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.881823
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.23705441
• LogD (pH = 7.4): 1.9656332
• Log P: 2.7921124
• Molar Refractivity: 119.2857 cm^3
• Polarizability: 44.355915 Å^3
• Polar Surface Area: 79.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.02
• LOG S: -3.63
• Polar Surface Area: 79.78 Å^2
• Rotatable Bonds: 3