4-amino-1-methyl-3-propyl-1H-pyrazole-5-carboxamide hydrochloride

• ChemBase编号: 160317
• 分子式: C8H15ClN4O
• 平均质量: 218.6839
• 单一同位素质量: 218.0934388
• SMILES: c1(c(c(nn1C)CCC)N)C(=O)N.Cl
• Canonical SMILES: CCCc1nn(c(c1N)C(=O)N)C.Cl
• InChI: InChI=1S/C8H14N4O.ClH/c1-3-4-5-6(9)7(8(10)13)12(2)11-5;/h3-4,9H2,1-2H3,(H2,10,13);1H
• InChIKey: TWAOVUDRQJPVDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-amino-1-methyl-3-propyl-1H-pyrazole-5-carboxamide hydrochloride
• IUPAC传统名: 4-amino-2-methyl-5-propylpyrazole-3-carboxamide hydrochloride
• 别名: 4-Amino-2-methyl-5-propyl-2H-pyrazole-3-carboxamide Hydrochloride; 4-Amino-1-methyl-3-propyl-1H-pyrazole-5-carboxamide Hydrochloride

登记号

• CAS号: 247584-10-7
• MDL号: MFCD11040573
• PubChem SID: 162254452
• PubChem CID: 10220063

理论计算性质

• Acid pKa: 15.200855
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.26926467
• LogD (pH = 7.4): 0.26929563
• Log P: 0.26929602
• 摩尔折射率: 62.4371 cm^3
• 极化性: 18.36274 Å^3
• 极化表面积: 86.93 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 95+%; 96%

详细说明

Toronto Research Chemicals - A617420

The hydrochloride salt of 4-Amino-1-methyl-3-propyl-1H-pyrazole-5-carboxamide, an impurity in the synthesis of Sildenafil.

参考文献

• Seki, K., et al.: Chem. Pharm. Bull, 32(4)
• 1568 (4)