2-ethyl-4-methyl-5-{3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}-1,3-oxazole

• ChemBase编号: 849479
• 分子式: C12H15N5OS
• 平均质量: 277.3454
• 单一同位素质量: 277.09973113
• SMILES: n12c(sc(n1)c1c(nc(o1)CC)C)nnc2CCC
• Canonical SMILES: CCCc1nnc2n1nc(s2)c1oc(nc1C)CC
• InChI: InChI=1S/C12H15N5OS/c1-4-6-8-14-15-12-17(8)16-11(19-12)10-7(3)13-9(5-2)18-10/h4-6H2,1-3H3
• InChIKey: CDNSHDGZQWRERP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-4-methyl-5-{3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}-1,3-oxazole
• IUPAC传统名: 2-ethyl-4-methyl-5-{3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}-1,3-oxazole
• 别名: 6-(2-ethyl-4-methyl-1,3-oxazol-5-yl)-3-propyl[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9320445
• LogD (pH = 7.4): 1.9320482
• Log P: 1.9320483
• 摩尔折射率: 104.8415 cm^3
• 极化性: 27.391922 Å^3
• 极化表面积: 69.11 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: 5
• 质子供体: 0
• Log P: 2.1
• LOG S: -3.02
• 极化表面积: 69.11 Å^2
• 可自由旋转的化学键: 4