4-(1-{[5-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-3-yl]methyl}-1H-imidazol-2-yl)pyridine

• ChemBase ID: 723542
• Molecular Formular: C16H13N5OS
• Molecular Mass: 323.37232
• Monoisotopic Mass: 323.08408106
• SMILES: n1(c(ncc1)c1ccncc1)Cc1nc(on1)Cc1sccc1
• Canonical SMILES: n1ccc(cc1)c1nccn1Cc1noc(n1)Cc1cccs1
• InChI: InChI=1S/C16H13N5OS/c1-2-13(23-9-1)10-15-19-14(20-22-15)11-21-8-7-18-16(21)12-3-5-17-6-4-12/h1-9H,10-11H2
• InChIKey: NQFQAQZRRMEXPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-{[5-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-3-yl]methyl}-1H-imidazol-2-yl)pyridine
• IUPAC Traditional name: 4-(1-{[5-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-3-yl]methyl}imidazol-2-yl)pyridine
• Synonyms: 4-(1-{[5-(2-thienylmethyl)-1,2,4-oxadiazol-3-yl]methyl}-1H-imidazol-2-yl)pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.245889
• LogD (pH = 7.4): 2.7954328
• Log P: 2.8123143
• Molar Refractivity: 97.6461 cm^3
• Polarizability: 32.997562 Å^3
• Polar Surface Area: 69.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.39
• LOG S: -2.75
• Polar Surface Area: 69.63 Å^2
• Rotatable Bonds: 5