N-[(5-amino-1H-1,2,4-triazol-3-yl)methyl]-2-phenylimidazo[1,2-a]pyridine-6-carboxamide

• ChemBase ID: 767463
• Molecular Formular: C17H15N7O
• Molecular Mass: 333.3473
• Monoisotopic Mass: 333.13380814
• SMILES: n12c(nc(c2)c2ccccc2)ccc(c1)C(=O)NCc1nc([nH]n1)N
• Canonical SMILES: O=C(c1ccc2n(c1)cc(n2)c1ccccc1)NCc1n[nH]c(n1)N
• InChI: InChI=1S/C17H15N7O/c18-17-21-14(22-23-17)8-19-16(25)12-6-7-15-20-13(10-24(15)9-12)11-4-2-1-3-5-11/h1-7,9-10H,8H2,(H,19,25)(H3,18,21,22,23)
• InChIKey: XLQLZQODEZJZQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-amino-1H-1,2,4-triazol-3-yl)methyl]-2-phenylimidazo[1,2-a]pyridine-6-carboxamide
• IUPAC Traditional name: N-[(5-amino-1H-1,2,4-triazol-3-yl)methyl]-2-phenylimidazo[1,2-a]pyridine-6-carboxamide
• Synonyms: N-[(5-amino-1H-1,2,4-triazol-3-yl)methyl]-2-phenylimidazo[1,2-a]pyridine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.367974
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.5580233
• LogD (pH = 7.4): 1.7201189
• Log P: 1.7665141
• Molar Refractivity: 95.8342 cm^3
• Polarizability: 35.561226 Å^3
• Polar Surface Area: 113.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.79
• LOG S: -2.31
• Polar Surface Area: 113.99 Å^2
• Rotatable Bonds: 4