N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)(2H3)acetamide

• ChemBase编号: 158855
• 分子式: C13H15N3O2
• 平均质量: 245.2771
• 单一同位素质量: 245.11642674
• SMILES: c1(c(n(n(c1=O)c1ccccc1)C)C)NC(=O)C
• Canonical SMILES: CC(=O)Nc1c(C)n(n(c1=O)c1ccccc1)C
• InChI: InChI=1S/C13H15N3O2/c1-9-12(14-10(2)17)13(18)16(15(9)3)11-7-5-4-6-8-11/h4-8H,1-3H3,(H,14,17)
• InChIKey: OIAGWXKSCXPNNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)(^2H₃)acetamide
• IUPAC传统名: N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)(^2H₃)acetamide
• 别名: N-(2,3-Dihydro-1,5-dimethyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)acetamide-d3; 4-(N-Acetylamino-d3)antipyrine; 4-(Acetylamino-d3)phenazone; Acetylaminoantipyrine-d3; N-(Acetyl-d3)-4-aminoantipyrine; N-(Acetyl-d3)-4-aminophenazone; N-Antipyrinylacetamide-d3; NSC 331807-d3; 4-Acetamido Antipyrine-d3

登记号

• PubChem SID: 162252990
• PubChem CID: 12438769

理论计算性质

• Acid pKa: 12.5191555
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.15381297
• LogD (pH = 7.4): 0.15381026
• Log P: 0.15381318
• 摩尔折射率: 69.4855 cm^3
• 极化性: 25.7951 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Methanol
• 外观: Off-White Solid
• 熔点: 196-198°C

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - A141502

A labelled metabolite of Metamizol. Metabolism of Metamizol in early stages of the incubated hen's egg.

参考文献

• Brunstrom, B., et al.: Arch. Toxicol., 57, 69 (1985)
• Lorr, N., et al.: Biochem. Pharmacol., 36, 3059 (1985)
• Niwa, T., et al.: Xenobiotica, 29, 187 (1985)
• Niwa, T., et al.: Biol. Pharm. Bull., 23, 498 (1985)