1-(4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-2-yl}benzenesulfonyl)pyrrolidine

• ChemBase ID: 848165
• Molecular Formular: C16H20N4O2S
• Molecular Mass: 332.4206
• Monoisotopic Mass: 332.1306969
• SMILES: S(=O)(=O)(N1CCCC1)c1ccc(c2nc3c([nH]2)CCNC3)cc1
• Canonical SMILES: O=S(=O)(c1ccc(cc1)c1nc2c([nH]1)CCNC2)N1CCCC1
• InChI: InChI=1S/C16H20N4O2S/c21-23(22,20-9-1-2-10-20)13-5-3-12(4-6-13)16-18-14-7-8-17-11-15(14)19-16/h3-6,17H,1-2,7-11H2,(H,18,19)
• InChIKey: GEOCNFRIVDFAQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-2-yl}benzenesulfonyl)pyrrolidine
• IUPAC Traditional name: 1-(4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-2-yl}benzenesulfonyl)pyrrolidine
• Synonyms: 2-[4-(pyrrolidin-1-ylsulfonyl)phenyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.109443
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.8508682
• LogD (pH = 7.4): -0.124499284
• Log P: 0.7097353
• Molar Refractivity: 99.63 cm^3
• Polarizability: 35.55976 Å^3
• Polar Surface Area: 78.09 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: 1.09
• LOG S: -1.55
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 2