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

• ChemBase ID: 547468
• Molecular Formular: C17H20N4O
• Molecular Mass: 296.3669
• Monoisotopic Mass: 296.16371128
• SMILES: n1c([nH]c2c1CNCC2)c1cc(C(=O)N2CCCC2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)c1nc2c([nH]1)CCNC2)N1CCCC1
• InChI: InChI=1S/C17H20N4O/c22-17(21-8-1-2-9-21)13-5-3-4-12(10-13)16-19-14-6-7-18-11-15(14)20-16/h3-5,10,18H,1-2,6-9,11H2,(H,19,20)
• InChIKey: XCWCOVKRVJLOPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-2-yl}benzoyl)pyrrolidine
• IUPAC Traditional name: 1-(3-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-2-yl}benzoyl)pyrrolidine
• Synonyms: 2-[3-(pyrrolidin-1-ylcarbonyl)phenyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.212219
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.6081259
• LogD (pH = 7.4): 0.117452055
• Log P: 0.9543448
• Molar Refractivity: 96.5505 cm^3
• Polarizability: 33.115517 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.0
• LOG S: -2.67
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 2