5-(oxolan-3-yl)-4-phenyl-1-{[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}-1H-imidazole

• ChemBase ID: 767211
• Molecular Formular: C20H19N5O
• Molecular Mass: 345.39776
• Monoisotopic Mass: 345.15896025
• SMILES: n1(c(c(nc1)c1ccccc1)C1COCC1)Cc1n2c(nn1)cccc2
• Canonical SMILES: c1ccc(cc1)c1ncn(c1C1CCOC1)Cc1nnc2n1cccc2
• InChI: InChI=1S/C20H19N5O/c1-2-6-15(7-3-1)19-20(16-9-11-26-13-16)24(14-21-19)12-18-23-22-17-8-4-5-10-25(17)18/h1-8,10,14,16H,9,11-13H2
• InChIKey: AJULBVWYLSLSFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(oxolan-3-yl)-4-phenyl-1-{[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}-1H-imidazole
• IUPAC Traditional name: 5-(oxolan-3-yl)-4-phenyl-1-{[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}imidazole
• Synonyms: 3-{[4-phenyl-5-(tetrahydrofuran-3-yl)-1H-imidazol-1-yl]methyl}[1,2,4]triazolo[4,3-a]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.1631161
• LogD (pH = 7.4): 1.5855173
• Log P: 1.5965474
• Molar Refractivity: 101.7027 cm^3
• Polarizability: 38.778046 Å^3
• Polar Surface Area: 57.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.05
• LOG S: -4.32
• Polar Surface Area: 57.24 Å^2
• Rotatable Bonds: 4