1-methyl-4-nitro-3-propyl-1H-pyrazole-5-carboxylic acid

• ChemBase编号: 173933
• 分子式: C8H11N3O4
• 平均质量: 213.19064
• 单一同位素质量: 213.07495585
• SMILES: c1(c(c(nn1C)CCC)[N+](=O)[O-])C(=O)O
• Canonical SMILES: CCCc1nn(c(c1[N+](=O)[O-])C(=O)O)C
• InChI: InChI=1S/C8H11N3O4/c1-3-4-5-6(11(14)15)7(8(12)13)10(2)9-5/h3-4H2,1-2H3,(H,12,13)
• InChIKey: GFORSNBMYCLGIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-nitro-3-propyl-1H-pyrazole-5-carboxylic acid
• IUPAC传统名: 2-methyl-4-nitro-5-propylpyrazole-3-carboxylic acid
• 别名: 1-Methyl-4-nitro-3-propylpyrazole-5-carboxylic Acid; 1-Methyl-4-nitro-3-propyl-1H-pyrazole-5-carboxylic Acid

登记号

• CAS号: 139756-00-6
• PubChem SID: 164229843
• PubChem CID: 2754500

理论计算性质

• Acid pKa: 3.4305782
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8634484
• LogD (pH = 7.4): -2.1999128
• Log P: 1.1951488
• 摩尔折射率: 62.235 cm^3
• 极化性: 18.773504 Å^3
• 极化表面积: 98.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Dichloromethane; Ethyl Acetate
• 外观: Yellow Solid

产品相关信息

• 纯度: 97%

详细说明

Toronto Research Chemicals - M320530

Intermediate in the production of Sildenafil.

参考文献

• Terrett, N., et al.: Bioorg. Med. Chem. Lett., 6, 1819 (1996)