3,5-dimethyl-4-{2-[3-(2-methylpropyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]ethyl}-1,2-oxazole

• ChemBase编号: 410187
• 分子式: C14H19N5OS
• 平均质量: 305.39856
• 单一同位素质量: 305.13103125
• SMILES: n12c(sc(n2)CCc2c(onc2C)C)nnc1CC(C)C
• Canonical SMILES: CC(Cc1nnc2n1nc(s2)CCc1c(C)noc1C)C
• InChI: InChI=1S/C14H19N5OS/c1-8(2)7-12-15-16-14-19(12)17-13(21-14)6-5-11-9(3)18-20-10(11)4/h8H,5-7H2,1-4H3
• InChIKey: JKMOLSZRCROEJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl-4-{2-[3-(2-methylpropyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]ethyl}-1,2-oxazole
• IUPAC传统名: 3,5-dimethyl-4-{2-[3-(2-methylpropyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]ethyl}-1,2-oxazole
• 别名: 6-[2-(3,5-dimethylisoxazol-4-yl)ethyl]-3-isobutyl[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): 2.4748063
• LogD (pH = 7.4): 2.474883
• Log P: 2.474884
• 摩尔折射率: 104.9893 cm^3
• 极化性: 30.218578 Å^3
• 极化表面积: 69.11 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.66
• LOG S: -3.7
• 极化表面积: 69.11 Å^2
• 可自由旋转的化学键: 5