3-[5-(5-methyl-1,3-oxazol-4-yl)-3-(2-methyl-1,3-thiazol-4-yl)-1H-1,2,4-triazol-1-yl]-1λ6-thiolane-1,1-dione

• ChemBase编号: 416937
• 分子式: C14H15N5O3S2
• 平均质量: 365.4306
• 单一同位素质量: 365.06163137
• SMILES: c1(nc(nn1C1CS(=O)(=O)CC1)c1nc(sc1)C)c1ncoc1C
• Canonical SMILES: Cc1scc(n1)c1nn(c(n1)c1ncoc1C)C1CCS(=O)(=O)C1
• InChI: InChI=1S/C14H15N5O3S2/c1-8-12(15-7-22-8)14-17-13(11-5-23-9(2)16-11)18-19(14)10-3-4-24(20,21)6-10/h5,7,10H,3-4,6H2,1-2H3
• InChIKey: UZSLYELDIHEVST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(5-methyl-1,3-oxazol-4-yl)-3-(2-methyl-1,3-thiazol-4-yl)-1H-1,2,4-triazol-1-yl]-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-[5-(5-methyl-1,3-oxazol-4-yl)-3-(2-methyl-1,3-thiazol-4-yl)-1,2,4-triazol-1-yl]-1λ^6-thiolane-1,1-dione
• 别名: 1-(1,1-dioxidotetrahydro-3-thienyl)-5-(5-methyl-1,3-oxazol-4-yl)-3-(2-methyl-1,3-thiazol-4-yl)-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.6190263
• LogD (pH = 7.4): 0.6190653
• Log P: 0.6190658
• 摩尔折射率: 119.9634 cm^3
• 极化性: 35.047897 Å^3
• 极化表面积: 103.77 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: 7
• 质子供体: 0
• Log P: 0.15
• LOG S: -3.3
• 极化表面积: 103.77 Å^2
• 可自由旋转的化学键: 3