5-(1-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-4-phenyl-1H-imidazol-5-yl)-2,1,3-benzoxadiazole

• ChemBase ID: 855172
• Molecular Formular: C19H16N8OS
• Molecular Mass: 404.44834
• Monoisotopic Mass: 404.11677817
• SMILES: c1(n(nnn1)C)SCCn1c(c2cc3c(non3)cc2)c(nc1)c1ccccc1
• Canonical SMILES: Cn1nnnc1SCCn1cnc(c1c1ccc2c(c1)non2)c1ccccc1
• InChI: InChI=1S/C19H16N8OS/c1-26-19(21-24-25-26)29-10-9-27-12-20-17(13-5-3-2-4-6-13)18(27)14-7-8-15-16(11-14)23-28-22-15/h2-8,11-12H,9-10H2,1H3
• InChIKey: CPRKXYADDNPBAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-4-phenyl-1H-imidazol-5-yl)-2,1,3-benzoxadiazole
• IUPAC Traditional name: 5-(3-{2-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-5-phenylimidazol-4-yl)-2,1,3-benzoxadiazole
• Synonyms: 5-(1-{2-[(1-methyl-1H-tetrazol-5-yl)thio]ethyl}-4-phenyl-1H-imidazol-5-yl)-2,1,3-benzoxadiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.0354986
• LogD (pH = 7.4): 3.2587416
• Log P: 3.2627451
• Molar Refractivity: 123.7652 cm^3
• Polarizability: 44.781876 Å^3
• Polar Surface Area: 100.34 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 3.42
• LOG S: -5.07
• Polar Surface Area: 100.34 Å^2
• Rotatable Bonds: 6