N,5,7-trimethyl-N-{3-[(4-methylphenyl)sulfanyl]propyl}pyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase编号: 411135
• 分子式: C20H24N4OS
• 平均质量: 368.49576
• 单一同位素质量: 368.16708241
• SMILES: c12c(C(=O)N(CCCSc3ccc(cc3)C)C)cnn1c(cc(n2)C)C
• Canonical SMILES: Cc1ccc(cc1)SCCCN(C(=O)c1cnn2c1nc(C)cc2C)C
• InChI: InChI=1S/C20H24N4OS/c1-14-6-8-17(9-7-14)26-11-5-10-23(4)20(25)18-13-21-24-16(3)12-15(2)22-19(18)24/h6-9,12-13H,5,10-11H2,1-4H3
• InChIKey: WAGIBCLZEQTUAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,5,7-trimethyl-N-{3-[(4-methylphenyl)sulfanyl]propyl}pyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC传统名: N,5,7-trimethyl-N-{3-[(4-methylphenyl)sulfanyl]propyl}pyrazolo[1,5-a]pyrimidine-3-carboxamide
• 别名: N,5,7-trimethyl-N-{3-[(4-methylphenyl)thio]propyl}pyrazolo[1,5-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.181433
• LogD (pH = 7.4): 3.1814377
• Log P: 3.1814377
• 摩尔折射率: 119.1903 cm^3
• 极化性: 40.52253 Å^3
• 极化表面积: 50.5 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.96
• LOG S: -3.56
• 极化表面积: 50.5 Å^2
• 可自由旋转的化学键: 6