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

• ChemBase编号: 439228
• 分子式: C12H14F3N5O3S
• 平均质量: 365.3314696
• 单一同位素质量: 365.07694499
• SMILES: n12c(C(F)(F)F)cc(nc1cc(n2)C(=O)NCCNS(=O)(=O)C)C
• Canonical SMILES: Cc1nc2cc(nn2c(c1)C(F)(F)F)C(=O)NCCNS(=O)(=O)C
• InChI: InChI=1S/C12H14F3N5O3S/c1-7-5-9(12(13,14)15)20-10(18-7)6-8(19-20)11(21)16-3-4-17-24(2,22)23/h5-6,17H,3-4H2,1-2H3,(H,16,21)
• InChIKey: NHMCGYDEURLGQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methanesulfonamidoethyl)-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
• IUPAC传统名: N-(2-methanesulfonamidoethyl)-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
• 别名: 5-methyl-N-{2-[(methylsulfonyl)amino]ethyl}-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.522578
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.44074023
• LogD (pH = 7.4): -0.44076833
• Log P: -0.4407393
• 摩尔折射率: 88.814 cm^3
• 极化性: 29.374239 Å^3
• 极化表面积: 105.46 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: -0.87
• LOG S: -2.43
• 极化表面积: 105.46 Å^2
• 可自由旋转的化学键: 5