3-[5-(1,1-dioxo-1λ6-thiolan-3-yl)-3-methyl-1H-1,2,4-triazol-1-yl]-4-fluorobenzene-1-sulfonamide

• ChemBase编号: 785223
• 分子式: C13H15FN4O4S2
• 平均质量: 374.4110032
• 单一同位素质量: 374.0518752
• SMILES: n1(c(nc(n1)C)C1CS(=O)(=O)CC1)c1cc(S(=O)(=O)N)ccc1F
• Canonical SMILES: Cc1nn(c(n1)C1CCS(=O)(=O)C1)c1cc(ccc1F)S(=O)(=O)N
• InChI: InChI=1S/C13H15FN4O4S2/c1-8-16-13(9-4-5-23(19,20)7-9)18(17-8)12-6-10(24(15,21)22)2-3-11(12)14/h2-3,6,9H,4-5,7H2,1H3,(H2,15,21,22)
• InChIKey: QIDKPFMVWOAMTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(1,1-dioxo-1λ^6-thiolan-3-yl)-3-methyl-1H-1,2,4-triazol-1-yl]-4-fluorobenzene-1-sulfonamide
• IUPAC传统名: 3-[5-(1,1-dioxo-1λ^6-thiolan-3-yl)-3-methyl-1,2,4-triazol-1-yl]-4-fluorobenzenesulfonamide
• 别名: 3-[5-(1,1-dioxidotetrahydro-3-thienyl)-3-methyl-1H-1,2,4-triazol-1-yl]-4-fluorobenzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.749637
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.103166796
• LogD (pH = 7.4): -0.10488858
• Log P: -0.103118226
• 摩尔折射率: 86.3834 cm^3
• 极化性: 34.250324 Å^3
• 极化表面积: 125.01 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: 1
• Log P: -0.86
• LOG S: -1.2
• 极化表面积: 125.01 Å^2
• 可自由旋转的化学键: 3