N-[2-(ethanesulfonyl)ethyl]-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase编号: 655649
• 分子式: C13H15F3N4O3S
• 平均质量: 364.3434096
• 单一同位素质量: 364.08169602
• SMILES: c12n(c(C(F)(F)F)cc(n2)C)ncc1C(=O)NCCS(=O)(=O)CC
• Canonical SMILES: CCS(=O)(=O)CCNC(=O)c1cnn2c1nc(C)cc2C(F)(F)F
• InChI: InChI=1S/C13H15F3N4O3S/c1-3-24(22,23)5-4-17-12(21)9-7-18-20-10(13(14,15)16)6-8(2)19-11(9)20/h6-7H,3-5H2,1-2H3,(H,17,21)
• InChIKey: LOPIIWLBCYDPNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(ethanesulfonyl)ethyl]-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC传统名: N-[2-(ethanesulfonyl)ethyl]-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• 别名: N-[2-(ethylsulfonyl)ethyl]-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.770999
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.15480475
• LogD (pH = 7.4): -0.15480322
• Log P: -0.15480155
• 摩尔折射率: 90.9244 cm^3
• 极化性: 29.990936 Å^3
• 极化表面积: 93.43 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: 1
• Log P: 0.79
• LOG S: -2.53
• 极化表面积: 93.43 Å^2
• 可自由旋转的化学键: 6