4-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]thiomorpholine

• ChemBase编号: 730420
• 分子式: C13H13F3N4OS
• 平均质量: 330.3287296
• 单一同位素质量: 330.07621672
• SMILES: c12n(c(C(F)(F)F)cc(n2)C)ncc1C(=O)N1CCSCC1
• Canonical SMILES: Cc1cc(n2c(n1)c(cn2)C(=O)N1CCSCC1)C(F)(F)F
• InChI: InChI=1S/C13H13F3N4OS/c1-8-6-10(13(14,15)16)20-11(18-8)9(7-17-20)12(21)19-2-4-22-5-3-19/h6-7H,2-5H2,1H3
• InChIKey: NHLASWGPPQZSEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]thiomorpholine
• IUPAC传统名: 4-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]thiomorpholine
• 别名: 5-methyl-3-(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): 1.2413404
• LogD (pH = 7.4): 1.2413435
• Log P: 1.2413436
• 摩尔折射率: 88.4482 cm^3
• 极化性: 27.984537 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: -0.87
• LOG S: -2.18
• 极化表面积: 50.5 Å^2
• 可自由旋转的化学键: 2