5-ethyl-4-phenyl-1-{[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}-1H-imidazole

• ChemBase ID: 402204
• Molecular Formular: C18H17N5
• Molecular Mass: 303.36108
• Monoisotopic Mass: 303.14839557
• SMILES: c1(n2c(nn1)cccc2)Cn1c(c(nc1)c1ccccc1)CC
• Canonical SMILES: CCc1n(cnc1c1ccccc1)Cc1nnc2n1cccc2
• InChI: InChI=1S/C18H17N5/c1-2-15-18(14-8-4-3-5-9-14)19-13-22(15)12-17-21-20-16-10-6-7-11-23(16)17/h3-11,13H,2,12H2,1H3
• InChIKey: OARKGESNTACVKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8548295
• LogD (pH = 7.4): 2.4347541
• Log P: 2.4571028
• Molar Refractivity: 92.3816 cm^3
• Polarizability: 35.155315 Å^3
• Polar Surface Area: 48.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.34
• LOG S: -5.12
• Polar Surface Area: 48.01 Å^2
• Rotatable Bonds: 4