N-(3-ethyl-1,4-dimethyl-1H-pyrazol-5-yl)-1,1-dioxo-1λ6-thiomorpholine-4-carboxamide

• ChemBase编号: 561984
• 分子式: C12H20N4O3S
• 平均质量: 300.3772
• 单一同位素质量: 300.12561152
• SMILES: c1(NC(=O)N2CCS(=O)(=O)CC2)c(c(nn1C)CC)C
• Canonical SMILES: CCc1nn(c(c1C)NC(=O)N1CCS(=O)(=O)CC1)C
• InChI: InChI=1S/C12H20N4O3S/c1-4-10-9(2)11(15(3)14-10)13-12(17)16-5-7-20(18,19)8-6-16/h4-8H2,1-3H3,(H,13,17)
• InChIKey: ZNIUTSSRHUVESC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-ethyl-1,4-dimethyl-1H-pyrazol-5-yl)-1,1-dioxo-1λ^6-thiomorpholine-4-carboxamide
• IUPAC传统名: N-(5-ethyl-2,4-dimethylpyrazol-3-yl)-1,1-dioxo-1λ^6-thiomorpholine-4-carboxamide
• 别名: N-(3-ethyl-1,4-dimethyl-1H-pyrazol-5-yl)thiomorpholine-4-carboxamide 1,1-dioxide

理论计算性质

JChem

• Acid pKa: 13.81563
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.15280037
• LogD (pH = 7.4): -0.15240712
• Log P: -0.15240194
• 摩尔折射率: 87.4092 cm^3
• 极化性: 29.359076 Å^3
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.4
• LOG S: -2.36
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 2