N-{[5-(2H-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]methyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide

• ChemBase ID: 605313
• Molecular Formular: C17H16N6O4
• Molecular Mass: 368.34674
• Monoisotopic Mass: 368.12330302
• SMILES: c12C(C(=O)NCc3nc(on3)c3cc4c(OCO4)cc3)NCCc2[nH]cn1
• Canonical SMILES: O=C(C1NCCc2c1nc[nH]2)NCc1noc(n1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C17H16N6O4/c24-16(15-14-10(3-4-18-15)20-7-21-14)19-6-13-22-17(27-23-13)9-1-2-11-12(5-9)26-8-25-11/h1-2,5,7,15,18H,3-4,6,8H2,(H,19,24)(H,20,21)
• InChIKey: NEXMLIKUTMEDIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5-(2H-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]methyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide
• IUPAC Traditional name: N-{[5-(2H-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]methyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide
• Synonyms: N-{[5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]methyl}-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.918481
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -1.0032262
• LogD (pH = 7.4): 0.2012657
• Log P: 0.30248627
• Molar Refractivity: 103.343 cm^3
• Polarizability: 35.81557 Å^3
• Polar Surface Area: 127.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 3
• Log P: -0.94
• LOG S: -2.39
• Polar Surface Area: 127.19 Å^2
• Rotatable Bonds: 4