5-(5-ethylthiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl chloride

• ChemBase编号: 56816
• 分子式: C14H9ClF3N3OS
• 平均质量: 359.7539696
• 单一同位素质量: 359.01069526
• SMILES: n12c(cc(nc1cc(n2)C(=O)Cl)c1sc(cc1)CC)C(F)(F)F
• Canonical SMILES: CCc1ccc(s1)c1nc2cc(nn2c(c1)C(F)(F)F)C(=O)Cl
• InChI: InChI=1S/C14H9ClF3N3OS/c1-2-7-3-4-10(23-7)8-5-11(14(16,17)18)21-12(19-8)6-9(20-21)13(15)22/h3-6H,2H2,1H3
• InChIKey: OZXCYCLMBRYTAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(5-ethylthiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl chloride
• IUPAC传统名: 5-(5-ethylthiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl chloride
• 别名: 5-(5-Ethyl-2-thienyl)-7-(trifluoromethyl)-pyrazolo[1,5-a]pyrimidine-2-carbonyl chloride

登记号

• MDL号: MFCD04967292
• PubChem SID: 162061579
• PubChem CID: 19618240

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.9282384
• LogD (pH = 7.4): 4.9282384
• Log P: 4.9282384
• 摩尔折射率: 91.6019 cm^3
• 极化性: 30.612629 Å^3
• 极化表面积: 47.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false