N-(1,1-dioxo-1λ6-thiolan-3-yl)-N-ethyl-1,3,5-trimethyl-1H-pyrazole-4-sulfonamide

• ChemBase编号: 836277
• 分子式: C12H21N3O4S2
• 平均质量: 335.44284
• 单一同位素质量: 335.09734817
• SMILES: S(=O)(=O)(c1c(nn(c1C)C)C)N(C1CS(=O)(=O)CC1)CC
• Canonical SMILES: CCN(S(=O)(=O)c1c(C)nn(c1C)C)C1CCS(=O)(=O)C1
• InChI: InChI=1S/C12H21N3O4S2/c1-5-15(11-6-7-20(16,17)8-11)21(18,19)12-9(2)13-14(4)10(12)3/h11H,5-8H2,1-4H3
• InChIKey: MEJIHDAZIQAFQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,1-dioxo-1λ^6-thiolan-3-yl)-N-ethyl-1,3,5-trimethyl-1H-pyrazole-4-sulfonamide
• IUPAC传统名: N-(1,1-dioxo-1λ^6-thiolan-3-yl)-N-ethyl-1,3,5-trimethylpyrazole-4-sulfonamide
• 别名: N-(1,1-dioxidotetrahydro-3-thienyl)-N-ethyl-1,3,5-trimethyl-1H-pyrazole-4-sulfonamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.077821
• LogD (pH = 7.4): -1.0776899
• Log P: -1.0776882
• 摩尔折射率: 91.9535 cm^3
• 极化性: 32.33987 Å^3
• 极化表面积: 89.34 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: 5
• 质子供体: 0
• Log P: 0.31
• LOG S: -1.91
• 极化表面积: 89.34 Å^2
• 可自由旋转的化学键: 3