N-(1,1-dioxo-2,3-dihydro-1λ6-thiophen-3-yl)-2-(trimethyl-1H-pyrazol-1-yl)acetamide

• ChemBase编号: 709675
• 分子式: C12H17N3O3S
• 平均质量: 283.34668
• 单一同位素质量: 283.09906242
• SMILES: n1(nc(c(c1C)C)C)CC(=O)NC1CS(=O)(=O)C=C1
• Canonical SMILES: O=C(Cn1nc(c(c1C)C)C)NC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C12H17N3O3S/c1-8-9(2)14-15(10(8)3)6-12(16)13-11-4-5-19(17,18)7-11/h4-5,11H,6-7H2,1-3H3,(H,13,16)
• InChIKey: ADUGAYLCFKKKPU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): -0.76360583
• Log P: -0.7635761
• 摩尔折射率: 83.0084 cm^3
• 极化性: 27.960464 Å^3
• 极化表面积: 81.06 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 12.849852
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7658244

Provided by Chembridge

• Log P: -0.38
• LOG S: -2.25
• 极化表面积: 81.06 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 1