N-[1-(4-methanesulfonylphenyl)ethyl]-6-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase编号: 643593
• 分子式: C17H18N4O3S
• 平均质量: 358.41482
• 单一同位素质量: 358.10996146
• SMILES: c12c(C(=O)NC(c3ccc(S(=O)(=O)C)cc3)C)cnn1cc(cn2)C
• Canonical SMILES: Cc1cnc2n(c1)ncc2C(=O)NC(c1ccc(cc1)S(=O)(=O)C)C
• InChI: InChI=1S/C17H18N4O3S/c1-11-8-18-16-15(9-19-21(16)10-11)17(22)20-12(2)13-4-6-14(7-5-13)25(3,23)24/h4-10,12H,1-3H3,(H,20,22)
• InChIKey: RYQPKKSUJKMGQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-methanesulfonylphenyl)ethyl]-6-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC传统名: N-[1-(4-methanesulfonylphenyl)ethyl]-6-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
• 别名: 6-methyl-N-{1-[4-(methylsulfonyl)phenyl]ethyl}pyrazolo[1,5-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.848609
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2220638
• LogD (pH = 7.4): 1.2220657
• Log P: 1.222067
• 摩尔折射率: 105.8249 cm^3
• 极化性: 36.284466 Å^3
• 极化表面积: 93.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.27
• LOG S: -2.9
• 极化表面积: 93.43 Å^2
• 可自由旋转的化学键: 4