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

• ChemBase编号: 839970
• 分子式: C12H15N5OS
• 平均质量: 277.3454
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 1-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-4-(oxolan-3-yl)-1H-1,2,3-triazole
• IUPAC传统名: 1-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-4-(oxolan-3-yl)-1,2,3-triazole
• 别名: 6-{[4-(tetrahydrofuran-3-yl)-1H-1,2,3-triazol-1-yl]methyl}-2,3-dihydroimidazo[2,1-b][1,3]thiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.035475
• LogD (pH = 7.4): 1.0758117
• Log P: 1.0763526
• 摩尔折射率: 84.3139 cm^3
• 极化性: 27.671844 Å^3
• 极化表面积: 57.76 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.83
• LOG S: -1.82
• 极化表面积: 57.76 Å^2
• 可自由旋转的化学键: 3