2-oxo-2-(thiophen-2-yl)-N-[1-(trimethyl-1H-pyrazol-4-yl)ethyl]acetamide

• ChemBase编号: 552647
• 分子式: C14H17N3O2S
• 平均质量: 291.36868
• 单一同位素质量: 291.1041478
• SMILES: c1(c(nn(c1C)C)C)C(NC(=O)C(=O)c1sccc1)C
• Canonical SMILES: O=C(C(=O)NC(c1c(C)nn(c1C)C)C)c1cccs1
• InChI: InChI=1S/C14H17N3O2S/c1-8(12-9(2)16-17(4)10(12)3)15-14(19)13(18)11-6-5-7-20-11/h5-8H,1-4H3,(H,15,19)
• InChIKey: QWACTOOAVNXXFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-oxo-2-(thiophen-2-yl)-N-[1-(trimethyl-1H-pyrazol-4-yl)ethyl]acetamide
• IUPAC传统名: 2-oxo-2-(thiophen-2-yl)-N-[1-(trimethylpyrazol-4-yl)ethyl]acetamide
• 别名: 2-oxo-2-(2-thienyl)-N-[1-(1,3,5-trimethyl-1H-pyrazol-4-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 11.704908
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7179446
• LogD (pH = 7.4): 1.7198977
• Log P: 1.719942
• 摩尔折射率: 89.5405 cm^3
• 极化性: 29.352423 Å^3
• 极化表面积: 63.99 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: 3
• 质子供体: 1
• Log P: 1.23
• LOG S: -2.38
• 极化表面积: 63.99 Å^2
• 可自由旋转的化学键: 4