2-(2-ethoxyphenyl)-1-({2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}methyl)-1H-imidazole

• ChemBase ID: 324638
• Molecular Formular: C17H17N5OS
• Molecular Mass: 339.41478
• Monoisotopic Mass: 339.11538119
• SMILES: c12n(nc(s1)C)cc(n2)Cn1c(c2c(OCC)cccc2)ncc1
• Canonical SMILES: CCOc1ccccc1c1nccn1Cc1cn2c(n1)sc(n2)C
• InChI: InChI=1S/C17H17N5OS/c1-3-23-15-7-5-4-6-14(15)16-18-8-9-21(16)10-13-11-22-17(19-13)24-12(2)20-22/h4-9,11H,3,10H2,1-2H3
• InChIKey: DAWBRTRTKLPBQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-ethoxyphenyl)-1-({2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}methyl)-1H-imidazole
• IUPAC Traditional name: 2-(2-ethoxyphenyl)-1-({2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}methyl)imidazole
• Synonyms: 6-{[2-(2-ethoxyphenyl)-1H-imidazol-1-yl]methyl}-2-methylimidazo[2,1-b][1,3,4]thiadiazole

CALCULATED PROPERTIES

JChem

• Polarizability: 35.657604 Å^3
• Polar Surface Area: 57.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.6244495
• LogD (pH = 7.4): 3.030697
• Log P: 3.04082
• Molar Refractivity: 124.3051 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 57.24 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 0
• Log P: 1.95
• LOG S: -3.34