1-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-4-(oxolan-3-yl)-1H-1,2,3-triazole

• ChemBase ID: 839970
• Molecular Formular: C12H15N5OS
• Molecular Mass: 277.3454
• Monoisotopic Mass: 277.09973113
• SMILES: c12nc(cn1CCS2)Cn1nnc(c1)C1COCC1
• Canonical SMILES: C1OCC(C1)c1nnn(c1)Cc1cn2c(n1)SCC2
• InChI: InChI=1S/C12H15N5OS/c1-3-18-8-9(1)11-7-17(15-14-11)6-10-5-16-2-4-19-12(16)13-10/h5,7,9H,1-4,6,8H2
• InChIKey: ARDAYVNTENQKFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-4-(oxolan-3-yl)-1H-1,2,3-triazole
• IUPAC Traditional name: 1-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-4-(oxolan-3-yl)-1,2,3-triazole
• Synonyms: 6-{[4-(tetrahydrofuran-3-yl)-1H-1,2,3-triazol-1-yl]methyl}-2,3-dihydroimidazo[2,1-b][1,3]thiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.035475
• LogD (pH = 7.4): 1.0758117
• Log P: 1.0763526
• Molar Refractivity: 84.3139 cm^3
• Polarizability: 27.671844 Å^3
• Polar Surface Area: 57.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -0.83
• LOG S: -1.82
• Polar Surface Area: 57.76 Å^2
• Rotatable Bonds: 3