N-ethyl-N-[2-(4-methylbenzenesulfonyl)ethyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide

• ChemBase编号: 732687
• 分子式: C18H20N4O3S
• 平均质量: 372.4414
• 单一同位素质量: 372.12561152
• SMILES: c1(nn2c(c1)nccc2)C(=O)N(CCS(=O)(=O)c1ccc(cc1)C)CC
• Canonical SMILES: CCN(C(=O)c1nn2c(c1)nccc2)CCS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C18H20N4O3S/c1-3-21(11-12-26(24,25)15-7-5-14(2)6-8-15)18(23)16-13-17-19-9-4-10-22(17)20-16/h4-10,13H,3,11-12H2,1-2H3
• InChIKey: PKZZGSSSKHNFAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-[2-(4-methylbenzenesulfonyl)ethyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
• IUPAC传统名: N-ethyl-N-[2-(4-methylbenzenesulfonyl)ethyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
• 别名: N-ethyl-N-{2-[(4-methylphenyl)sulfonyl]ethyl}pyrazolo[1,5-a]pyrimidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 19.123947
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.001263
• LogD (pH = 7.4): 2.0012634
• Log P: 2.0012634
• 摩尔折射率: 109.6592 cm^3
• 极化性: 38.124386 Å^3
• 极化表面积: 84.64 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: 5
• 质子供体: 0
• Log P: 0.34
• LOG S: -3.52
• 极化表面积: 84.64 Å^2
• 可自由旋转的化学键: 6