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

• ChemBase编号: 529420
• 分子式: C15H15N5O3S
• 平均质量: 345.3763
• 单一同位素质量: 345.08956037
• SMILES: c1(nn2c(c1)nccc2)C(=O)NCCc1ccc(S(=O)(=O)N)cc1
• Canonical SMILES: O=C(c1nn2c(c1)nccc2)NCCc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C15H15N5O3S/c16-24(22,23)12-4-2-11(3-5-12)6-8-18-15(21)13-10-14-17-7-1-9-20(14)19-13/h1-5,7,9-10H,6,8H2,(H,18,21)(H2,16,22,23)
• InChIKey: BAUQRFPYSWPZJE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.223725
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.7322967
• LogD (pH = 7.4): 0.7317275
• Log P: 0.7323044
• 摩尔折射率: 98.9022 cm^3
• 极化性: 33.852093 Å^3
• 极化表面积: 119.45 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: 2
• Log P: -0.92
• LOG S: -2.24
• 极化表面积: 119.45 Å^2
• 可自由旋转的化学键: 5