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

• ChemBase编号: 566064
• 分子式: C13H12N6OS2
• 平均质量: 332.40398
• 单一同位素质量: 332.05140103
• SMILES: n12c(sc(n2)Cc2nc3n(c2)ccs3)nnc1C1OCCC1
• Canonical SMILES: C1COC(C1)c1nnc2n1nc(s2)Cc1cn2c(n1)scc2
• InChI: InChI=1S/C13H12N6OS2/c1-2-9(20-4-1)11-15-16-13-19(11)17-10(22-13)6-8-7-18-3-5-21-12(18)14-8/h3,5,7,9H,1-2,4,6H2
• InChIKey: NFEICTZQLMRQKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-3-(oxolan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
• IUPAC传统名: 6-{imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-3-(oxolan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
• 别名: 6-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-3-(tetrahydrofuran-2-yl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5337248
• LogD (pH = 7.4): 1.5519646
• Log P: 1.5522022
• 摩尔折射率: 116.2507 cm^3
• 极化性: 30.725443 Å^3
• 极化表面积: 69.61 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: 5
• 质子供体: 0
• Log P: 1.8
• LOG S: -3.16
• 极化表面积: 69.61 Å^2
• 可自由旋转的化学键: 3