2-(4-ethyl-5-oxo-3-phenyl-4,5-dihydro-1H-1,2,4-triazol-1-yl)-N-{imidazo[1,2-a]pyridin-2-ylmethyl}acetamide

• ChemBase ID: 628571
• Molecular Formular: C20H20N6O2
• Molecular Mass: 376.4118
• Monoisotopic Mass: 376.16477391
• SMILES: n1(c(=O)n(nc1c1ccccc1)CC(=O)NCc1nc2n(c1)cccc2)CC
• Canonical SMILES: CCn1c(nn(c1=O)CC(=O)NCc1nc2n(c1)cccc2)c1ccccc1
• InChI: InChI=1S/C20H20N6O2/c1-2-25-19(15-8-4-3-5-9-15)23-26(20(25)28)14-18(27)21-12-16-13-24-11-7-6-10-17(24)22-16/h3-11,13H,2,12,14H2,1H3,(H,21,27)
• InChIKey: DSHAENNXNZQQGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-ethyl-5-oxo-3-phenyl-4,5-dihydro-1H-1,2,4-triazol-1-yl)-N-{imidazo[1,2-a]pyridin-2-ylmethyl}acetamide
• IUPAC Traditional name: 2-(4-ethyl-5-oxo-3-phenyl-1,2,4-triazol-1-yl)-N-{imidazo[1,2-a]pyridin-2-ylmethyl}acetamide
• Synonyms: 2-(4-ethyl-5-oxo-3-phenyl-4,5-dihydro-1H-1,2,4-triazol-1-yl)-N-(imidazo[1,2-a]pyridin-2-ylmethyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.434761
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0495787
• LogD (pH = 7.4): 1.5713387
• Log P: 1.5854415
• Molar Refractivity: 105.1504 cm^3
• Polarizability: 39.31955 Å^3
• Polar Surface Area: 82.31 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.16
• LOG S: -3.39
• Polar Surface Area: 86.22 Å^2
• Rotatable Bonds: 6