5-(2-ethoxyphenyl)-1-methyl-3-propyl-1H,6H,7H-pyrazolo[4,3-d]pyrimidine-7-thione

• ChemBase编号: 168368
• 分子式: C17H20N4OS
• 平均质量: 328.4319
• 单一同位素质量: 328.13578228
• SMILES: c1ccc(c(c1)c1nc2c(c(=S)[nH]1)n(nc2CCC)C)OCC
• Canonical SMILES: CCCc1nn(c2c1nc([nH]c2=S)c1ccccc1OCC)C
• InChI: InChI=1S/C17H20N4OS/c1-4-8-12-14-15(21(3)20-12)17(23)19-16(18-14)11-9-6-7-10-13(11)22-5-2/h6-7,9-10H,4-5,8H2,1-3H3,(H,18,19,23)
• InChIKey: TUBOOZSGASWZDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-ethoxyphenyl)-1-methyl-3-propyl-1H,6H,7H-pyrazolo[4,3-d]pyrimidine-7-thione
• IUPAC传统名: 5-(2-ethoxyphenyl)-1-methyl-3-propyl-6H-pyrazolo[4,3-d]pyrimidine-7-thione
• 别名: 5-(2-Ethoxyphenyl)-1,4-dihydro-1-methyl-3-propyl-7H-pyrazolo[4,3-d]pyrimidine-7-thione; 5-(2-Ethoxyphenyl)-1,6-dihydro-1-methyl-3-propyl-7H-pyrazolo[4,3-d]pyrimidine-7-thione

登记号

• CAS号: 479074-06-1
• PubChem SID: 162262500
• PubChem CID: 23139633

理论计算性质

• Acid pKa: 11.5554
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3409567
• LogD (pH = 7.4): 3.3409302
• Log P: 3.3409572
• 摩尔折射率: 109.8634 cm^3
• 极化性: 36.319958 Å^3
• 极化表面积: 51.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - E892710

Sildenafil impurity.