ethyl 3-{[(1E)-2-cyano-3-ethoxy-3-oxoprop-1-en-1-yl]amino}-1H-pyrazole-4-carboxylate

• ChemBase编号: 165026
• 分子式: C12H14N4O4
• 平均质量: 278.26396
• 单一同位素质量: 278.10150495
• SMILES: c1(c(c[nH]n1)C(=O)OCC)N/C=C(/C(=O)OCC)\C#N
• Canonical SMILES: CCOC(=O)/C(=C/Nc1n[nH]cc1C(=O)OCC)/C#N
• InChI: InChI=1S/C12H14N4O4/c1-3-19-11(17)8(5-13)6-14-10-9(7-15-16-10)12(18)20-4-2/h6-7H,3-4H2,1-2H3,(H2,14,15,16)/b8-6+
• InChIKey: GMGGKDVJSPDXNB-SOFGYWHQSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-{[(1E)-2-cyano-3-ethoxy-3-oxoprop-1-en-1-yl]amino}-1H-pyrazole-4-carboxylate
• IUPAC传统名: ethyl 3-{[(1E)-2-cyano-3-ethoxy-3-oxoprop-1-en-1-yl]amino}-1H-pyrazole-4-carboxylate
• 别名: Ethyl (E)-3-[(2-cyano-3-ethoxy-3-oxo-1-propenyl)amino]-1H-pyrazole-4-carboxylate; Ethyl 3-(2-carbethoxy-2-cyanoethenyl)amino-1H-pyrazole-4-carboxylate; (E)-3-[(2-Cyano-3-ethoxy-3-oxo-1-propenyl)amino]-1H-pyrazole-4-carboxylic Acid Ethyl Ester

登记号

• CAS号: 52632-17-4
• PubChem SID: 162259159
• PubChem CID: 736594

理论计算性质

• Acid pKa: 9.521703
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8335812
• LogD (pH = 7.4): 1.832028
• Log P: 1.8336571
• 摩尔折射率: 72.6057 cm^3
• 极化性: 26.101229 Å^3
• 极化表面积: 117.1 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - C979500

An impurity of Allopurinol (A547300).