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

• ChemBase编号: 165816
• 分子式: C15H15ClN4O4S
• 平均质量: 382.822
• 单一同位素质量: 382.05025366
• SMILES: ClS(=O)(=O)c1ccc(c(c1)c1nc2c(c(=O)[nH]1)n(nc2CCC)C)O
• Canonical SMILES: CCCc1nn(c2c1nc([nH]c2=O)c1cc(ccc1O)S(=O)(=O)Cl)C
• InChI: InChI=1S/C15H15ClN4O4S/c1-3-4-10-12-13(20(2)19-10)15(22)18-14(17-12)9-7-8(25(16,23)24)5-6-11(9)21/h5-7,21H,3-4H2,1-2H3,(H,17,18,22)
• InChIKey: YYHOUVFSCFLVRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-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-hydroxy-3-{1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,3-d]pyrimidin-5-yl}benzenesulfonyl chloride
• 别名: 3-(6,7-Dihydro-1-methyl-7-oxo-3-propyl-1H-pyrazolo[4,3-d]pyrimidin-5-yl)-4-hydroxy-benzenesulfonyl Chloride; 5-(5-Chlorosulfonyl-2-hydroxyphenyl)-1-methyl-3-propyl-1,6-dihydro-7H-pyrazolo[4,3-d]pyrimidin-7-one; Demethylpiperazinyl Desethyl Sildenafil Sulfonyl Chloride

登记号

• CAS号: 139756-27-7
• PubChem SID: 162259949
• PubChem CID: 21250710

理论计算性质

• Acid pKa: 6.7158694
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.8692749
• LogD (pH = 7.4): 1.1435047
• Log P: 1.8946885
• 摩尔折射率: 106.8358 cm^3
• 极化性: 35.399014 Å^3
• 极化表面积: 113.65 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: Chloroform; Dichloromethane; Methanol; THF
• 外观: White Solid

详细说明

Toronto Research Chemicals - D231300

Sildenafil (S435000) derivative. Used in the preparation purinone derivatives for treatment of precancerous lesions and as cardiovascular agents.