N-{imidazo[1,2-a]pyridin-2-ylmethyl}-1-(2-phenylethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 348767
• Molecular Formular: C19H18N6O
• Molecular Mass: 346.38582
• Monoisotopic Mass: 346.15420923
• SMILES: c1(nnn(c1)CCc1ccccc1)C(=O)NCc1nc2n(c1)cccc2
• Canonical SMILES: O=C(c1nnn(c1)CCc1ccccc1)NCc1nc2n(c1)cccc2
• InChI: InChI=1S/C19H18N6O/c26-19(20-12-16-13-24-10-5-4-8-18(24)21-16)17-14-25(23-22-17)11-9-15-6-2-1-3-7-15/h1-8,10,13-14H,9,11-12H2,(H,20,26)
• InChIKey: BILKLXYXXCJEPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{imidazo[1,2-a]pyridin-2-ylmethyl}-1-(2-phenylethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-{imidazo[1,2-a]pyridin-2-ylmethyl}-1-(2-phenylethyl)-1,2,3-triazole-4-carboxamide
• Synonyms: N-(imidazo[1,2-a]pyridin-2-ylmethyl)-1-(2-phenylethyl)-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.557875
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5500674
• LogD (pH = 7.4): 2.0716572
• Log P: 2.0857797
• Molar Refractivity: 110.2579 cm^3
• Polarizability: 36.618217 Å^3
• Polar Surface Area: 77.11 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.85
• LOG S: -5.35
• Polar Surface Area: 77.11 Å^2
• Rotatable Bonds: 6