3-({2-[1-ethyl-3-(2-methyl-1,3-thiazol-4-yl)-1H-1,2,4-triazol-5-yl]ethyl}(methyl)amino)-1λ6-thiolane-1,1-dione

• ChemBase编号: 486548
• 分子式: C15H23N5O2S2
• 平均质量: 369.50542
• 单一同位素质量: 369.129317
• SMILES: c1(nc(n(n1)CC)CCN(C1CS(=O)(=O)CC1)C)c1nc(sc1)C
• Canonical SMILES: CCn1nc(nc1CCN(C1CCS(=O)(=O)C1)C)c1csc(n1)C
• InChI: InChI=1S/C15H23N5O2S2/c1-4-20-14(17-15(18-20)13-9-23-11(2)16-13)5-7-19(3)12-6-8-24(21,22)10-12/h9,12H,4-8,10H2,1-3H3
• InChIKey: IOFZSOBNWSXWAS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.32327387
• LogD (pH = 7.4): 0.6441918
• Log P: 0.69273835
• 摩尔折射率: 116.6924 cm^3
• 极化性: 37.52675 Å^3
• 极化表面积: 80.98 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.29
• LOG S: -2.44
• 极化表面积: 80.98 Å^2
• 可自由旋转的化学键: 6