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

• ChemBase编号: 318503
• 分子式: C15H20N4O3S2
• 平均质量: 368.4743
• 单一同位素质量: 368.09768252
• SMILES: c1(n(nc(n1)C1CCOCC1)C1CS(=O)(=O)CC1)c1nc(sc1)C
• Canonical SMILES: Cc1scc(n1)c1nc(nn1C1CCS(=O)(=O)C1)C1CCOCC1
• InChI: InChI=1S/C15H20N4O3S2/c1-10-16-13(8-23-10)15-17-14(11-2-5-22-6-3-11)18-19(15)12-4-7-24(20,21)9-12/h8,11-12H,2-7,9H2,1H3
• InChIKey: OJJFDUMRAXPAMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(2-methyl-1,3-thiazol-4-yl)-3-(oxan-4-yl)-1H-1,2,4-triazol-1-yl]-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-[5-(2-methyl-1,3-thiazol-4-yl)-3-(oxan-4-yl)-1,2,4-triazol-1-yl]-1λ^6-thiolane-1,1-dione
• 别名: 1-(1,1-dioxidotetrahydro-3-thienyl)-5-(2-methyl-1,3-thiazol-4-yl)-3-(tetrahydro-2H-pyran-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): 0.5660026
• LogD (pH = 7.4): 0.5660617
• Log P: 0.5660624
• 摩尔折射率: 112.4403 cm^3
• 极化性: 36.079754 Å^3
• 极化表面积: 86.97 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: 6
• 质子供体: 0
• Log P: -0.24
• LOG S: -2.99
• 极化表面积: 86.97 Å^2
• 可自由旋转的化学键: 3