N-[1-(4-methanesulfonylphenyl)propyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide

• ChemBase编号: 860699
• 分子式: C17H18N4O3S
• 平均质量: 358.41482
• 单一同位素质量: 358.10996146
• SMILES: c1(nn2c(c1)nccc2)C(=O)NC(c1ccc(S(=O)(=O)C)cc1)CC
• Canonical SMILES: CCC(c1ccc(cc1)S(=O)(=O)C)NC(=O)c1nn2c(c1)nccc2
• InChI: InChI=1S/C17H18N4O3S/c1-3-14(12-5-7-13(8-6-12)25(2,23)24)19-17(22)15-11-16-18-9-4-10-21(16)20-15/h4-11,14H,3H2,1-2H3,(H,19,22)
• InChIKey: XWGICRJFTOLGDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-methanesulfonylphenyl)propyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
• IUPAC传统名: N-[1-(4-methanesulfonylphenyl)propyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
• 别名: N-{1-[4-(methylsulfonyl)phenyl]propyl}pyrazolo[1,5-a]pyrimidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.93455
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.617018
• LogD (pH = 7.4): 1.6170182
• Log P: 1.6170183
• 摩尔折射率: 104.9357 cm^3
• 极化性: 36.359886 Å^3
• 极化表面积: 93.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.2
• LOG S: -3.29
• 极化表面积: 93.43 Å^2
• 可自由旋转的化学键: 5