4-ethoxy-3-{1-methyl-7-oxo-3-propyl-1H,6H,7H-pyrazolo[4,3-d]pyrimidin-5-yl}benzene-1-sulfonyl chloride

• ChemBase编号: 164639
• 分子式: C17H19ClN4O4S
• 平均质量: 410.87516
• 单一同位素质量: 410.08155379
• SMILES: c1(ccc(c(c1)c1nc2c(c(=O)[nH]1)n(nc2CCC)C)OCC)S(=O)(=O)Cl
• Canonical SMILES: CCCc1nn(c2c1nc([nH]c2=O)c1cc(ccc1OCC)S(=O)(=O)Cl)C
• InChI: InChI=1S/C17H19ClN4O4S/c1-4-6-12-14-15(22(3)21-12)17(23)20-16(19-14)11-9-10(27(18,24)25)7-8-13(11)26-5-2/h7-9H,4-6H2,1-3H3,(H,19,20,23)
• InChIKey: RVVOSOSBFSYZDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethoxy-3-{1-methyl-7-oxo-3-propyl-1H,6H,7H-pyrazolo[4,3-d]pyrimidin-5-yl}benzene-1-sulfonyl chloride
• IUPAC传统名: 4-ethoxy-3-{1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,3-d]pyrimidin-5-yl}benzenesulfonyl chloride
• 别名: 3-(4,7-Dihydro-1-methyl-7-oxo-3-propyl-1H-pyrazolo[4,3-d]pyrimidin-5-yl)-4-ethoxy-benzenesulfonyl Chloride; 5-(5-Chlorosulfonyl-2-ethoxyphenyl)-1-methyl-3-propyl-1,6-dihydro-7H-pyrazolo[4,3-d]pyrimidin-7-one; 4-Ethoxy-3-(1-methyl-7-oxo-3-propyl-6,7-dihydro-1H-pyrazolo[4,3-d]pyrimidin-5-yl)benzene-1-sulfonyl chloride

登记号

• CAS号: 139756-22-2
• PubChem SID: 162258774
• PubChem CID: 11281339

理论计算性质

• Acid pKa: 8.979747
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.397263
• LogD (pH = 7.4): 2.3874102
• Log P: 2.3973906
• 摩尔折射率: 116.0667 cm^3
• 极化性: 39.111336 Å^3
• 极化表面积: 102.65 Å^2
• 可自由旋转的化学键: 6
• 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: 198-200°C

安全信息

• 保存条件: -20°C Freezer, Under Inert Atmosphere

产品相关信息

• 纯度: 95+%

详细说明

Toronto Research Chemicals - C380005

Sildenafil derivative.

参考文献

• Ohmori, J., et al.: J. Med. Chem., 39, 3971 (1996)
• Truss, M., et al.: Drugs Today, 34, 805 (1996)
• Mesaik, M., et al.: Bioorg. Med. Chem., 12, 2049 (1996)