2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-N-(1,1-dioxo-2,3-dihydro-1λ6-thiophen-3-yl)acetamide

• ChemBase编号: 343790
• 分子式: C17H19N3O3S
• 平均质量: 345.41606
• 单一同位素质量: 345.11471248
• SMILES: n1(nc(c(c1C)CC(=O)NC1CS(=O)(=O)C=C1)C)c1ccccc1
• Canonical SMILES: O=C(Cc1c(C)nn(c1C)c1ccccc1)NC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C17H19N3O3S/c1-12-16(10-17(21)18-14-8-9-24(22,23)11-14)13(2)20(19-12)15-6-4-3-5-7-15/h3-9,14H,10-11H2,1-2H3,(H,18,21)
• InChIKey: DMKQCKPZHDOYCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)acetamide
• IUPAC传统名: 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)acetamide
• 别名: 2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-N-(1,1-dioxido-2,3-dihydro-3-thienyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.533199
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5398242
• LogD (pH = 7.4): 0.54071426
• Log P: 0.54072595
• 摩尔折射率: 92.6485 cm^3
• 极化性: 36.395706 Å^3
• 极化表面积: 81.06 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.53
• LOG S: -2.17
• 极化表面积: 81.06 Å^2
• 可自由旋转的化学键: 4