4-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]thiomorpholine

• ChemBase编号: 782559
• 分子式: C13H13F3N4OS
• 平均质量: 330.3287296
• 单一同位素质量: 330.07621672
• SMILES: n12c(C(F)(F)F)cc(nc1cc(n2)C(=O)N1CCSCC1)C
• Canonical SMILES: O=C(c1cc2n(n1)c(cc(n2)C)C(F)(F)F)N1CCSCC1
• InChI: InChI=1S/C13H13F3N4OS/c1-8-6-10(13(14,15)16)20-11(17-8)7-9(18-20)12(21)19-2-4-22-5-3-19/h6-7H,2-5H2,1H3
• InChIKey: BCRWUUACRPEBOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]thiomorpholine
• IUPAC传统名: 4-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]thiomorpholine
• 别名: 5-methyl-2-(thiomorpholin-4-ylcarbonyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6271935
• LogD (pH = 7.4): 1.6271939
• Log P: 1.6271939
• 摩尔折射率: 88.0762 cm^3
• 极化性: 27.984509 Å^3
• 极化表面积: 50.5 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: -0.1
• LOG S: -2.83
• 极化表面积: 50.5 Å^2
• 可自由旋转的化学键: 2