1-(4-fluorobenzenesulfonyl)-2-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}pyrrolidine

• ChemBase ID: 348788
• Molecular Formular: C17H19FN4O3S
• Molecular Mass: 378.4211632
• Monoisotopic Mass: 378.11618971
• SMILES: S(=O)(=O)(N1C(C(=O)N2Cc3c([nH]cn3)CC2)CCC1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)S(=O)(=O)N1CCCC1C(=O)N1CCc2c(C1)nc[nH]2
• InChI: InChI=1S/C17H19FN4O3S/c18-12-3-5-13(6-4-12)26(24,25)22-8-1-2-16(22)17(23)21-9-7-14-15(10-21)20-11-19-14/h3-6,11,16H,1-2,7-10H2,(H,19,20)
• InChIKey: PUKODHDXEMRPRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-fluorobenzenesulfonyl)-2-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}pyrrolidine
• IUPAC Traditional name: 1-(4-fluorobenzenesulfonyl)-2-{1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}pyrrolidine
• Synonyms: 5-{1-[(4-fluorophenyl)sulfonyl]prolyl}-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.444821
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.20715655
• LogD (pH = 7.4): 0.30746964
• Log P: 0.32414037
• Molar Refractivity: 93.5549 cm^3
• Polarizability: 36.273846 Å^3
• Polar Surface Area: 86.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.94
• LOG S: -2.76
• Polar Surface Area: 86.37 Å^2
• Rotatable Bonds: 2