5-{imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-3-methyl-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole

• ChemBase编号: 532696
• 分子式: C11H10F3N5S
• 平均质量: 301.2908096
• 单一同位素质量: 301.06090101
• SMILES: n1(c(nc(n1)C)Cc1nc2n(c1)ccs2)CC(F)(F)F
• Canonical SMILES: Cc1nn(c(n1)Cc1cn2c(n1)scc2)CC(F)(F)F
• InChI: InChI=1S/C11H10F3N5S/c1-7-15-9(19(17-7)6-11(12,13)14)4-8-5-18-2-3-20-10(18)16-8/h2-3,5H,4,6H2,1H3
• InChIKey: BOWZBVQWQHZMSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-3-methyl-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole
• IUPAC传统名: 5-{imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-3-methyl-1-(2,2,2-trifluoroethyl)-1,2,4-triazole
• 别名: 6-{[3-methyl-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]methyl}imidazo[2,1-b][1,3]thiazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4231067
• LogD (pH = 7.4): 2.4406626
• Log P: 2.440891
• 摩尔折射率: 90.455 cm^3
• 极化性: 24.192318 Å^3
• 极化表面积: 48.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.78
• LOG S: -3.77
• 极化表面积: 48.01 Å^2
• 可自由旋转的化学键: 4