N-{[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide

• ChemBase ID: 670841
• Molecular Formular: C14H15N7O
• Molecular Mass: 297.3152
• Monoisotopic Mass: 297.13380814
• SMILES: c12C(C(=O)NCc3n4c(nn3)cccc4)NCCc2[nH]cn1
• Canonical SMILES: O=C(C1NCCc2c1nc[nH]2)NCc1nnc2n1cccc2
• InChI: InChI=1S/C14H15N7O/c22-14(13-12-9(4-5-15-13)17-8-18-12)16-7-11-20-19-10-3-1-2-6-21(10)11/h1-3,6,8,13,15H,4-5,7H2,(H,16,22)(H,17,18)
• InChIKey: XBPIHZSFIIRXSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.339433
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.9788418
• LogD (pH = 7.4): -1.8395938
• Log P: -1.7396723
• Molar Refractivity: 81.7693 cm^3
• Polarizability: 29.984022 Å^3
• Polar Surface Area: 100.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -1.37
• LOG S: -1.51
• Polar Surface Area: 100.0 Å^2
• Rotatable Bonds: 3