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

• ChemBase ID: 582482
• Molecular Formular: C18H24N4O3S
• Molecular Mass: 376.47316
• Monoisotopic Mass: 376.15691165
• SMILES: S(=O)(=O)(N1Cc2nc([nH]c2CC1)c1ccccc1)N1C(COC)CCC1
• Canonical SMILES: COCC1CCCN1S(=O)(=O)N1CCc2c(C1)nc([nH]2)c1ccccc1
• InChI: InChI=1S/C18H24N4O3S/c1-25-13-15-8-5-10-22(15)26(23,24)21-11-9-16-17(12-21)20-18(19-16)14-6-3-2-4-7-14/h2-4,6-7,15H,5,8-13H2,1H3,(H,19,20)
• InChIKey: LQONWECMSYJXPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.72688
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.5377405
• LogD (pH = 7.4): 0.7615758
• Log P: 0.76542276
• Molar Refractivity: 110.1274 cm^3
• Polarizability: 40.055153 Å^3
• Polar Surface Area: 78.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.09
• LOG S: -3.18
• Polar Surface Area: 78.53 Å^2
• Rotatable Bonds: 3