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

• ChemBase编号: 510372
• 分子式: C13H16F3N5O3S
• 平均质量: 379.3580496
• 单一同位素质量: 379.09259506
• SMILES: c12n(c(C(F)(F)F)cc(n2)C)ncc1C(=O)NCCS(=O)(=O)N(C)C
• Canonical SMILES: Cc1cc(n2c(n1)c(cn2)C(=O)NCCS(=O)(=O)N(C)C)C(F)(F)F
• InChI: InChI=1S/C13H16F3N5O3S/c1-8-6-10(13(14,15)16)21-11(19-8)9(7-18-21)12(22)17-4-5-25(23,24)20(2)3/h6-7H,4-5H2,1-3H3,(H,17,22)
• InChIKey: JRUCCQAHFMMWPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylsulfamoyl)ethyl]-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC传统名: N-[2-(dimethylsulfamoyl)ethyl]-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• 别名: N-{2-[(dimethylamino)sulfonyl]ethyl}-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.770277
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.45072755
• LogD (pH = 7.4): -0.45072603
• Log P: -0.45072436
• 摩尔折射率: 94.2065 cm^3
• 极化性: 31.165573 Å^3
• 极化表面积: 96.67 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: 1.05
• LOG S: -2.86
• 极化表面积: 96.67 Å^2
• 可自由旋转的化学键: 5