N-(2,1,3-benzoxadiazol-5-ylmethyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide

• ChemBase ID: 571130
• Molecular Formular: C14H14N6O2
• Molecular Mass: 298.29996
• Monoisotopic Mass: 298.11782372
• SMILES: c12C(C(=O)NCc3cc4c(non4)cc3)NCCc2[nH]cn1
• Canonical SMILES: O=C(C1NCCc2c1nc[nH]2)NCc1ccc2c(c1)non2
• InChI: InChI=1S/C14H14N6O2/c21-14(13-12-10(3-4-15-13)17-7-18-12)16-6-8-1-2-9-11(5-8)20-22-19-9/h1-2,5,7,13,15H,3-4,6H2,(H,16,21)(H,17,18)
• InChIKey: FYEVKSXAGLTQEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,1,3-benzoxadiazol-5-ylmethyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide
• IUPAC Traditional name: N-(2,1,3-benzoxadiazol-5-ylmethyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide
• Synonyms: N-(2,1,3-benzoxadiazol-5-ylmethyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.880351
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.5277749
• LogD (pH = 7.4): -0.38859227
• Log P: -0.28866804
• Molar Refractivity: 78.4245 cm^3
• Polarizability: 30.528893 Å^3
• Polar Surface Area: 108.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -1.12
• LOG S: -1.73
• Polar Surface Area: 108.73 Å^2
• Rotatable Bonds: 3