5-(3,4-dimethylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl chloride

• ChemBase编号: 56812
• 分子式: C16H11ClF3N3O
• 平均质量: 353.7262496
• 单一同位素质量: 353.05427433
• SMILES: n12c(cc(nc1cc(n2)C(=O)Cl)c1cc(c(cc1)C)C)C(F)(F)F
• Canonical SMILES: ClC(=O)c1nn2c(c1)nc(cc2C(F)(F)F)c1ccc(c(c1)C)C
• InChI: InChI=1S/C16H11ClF3N3O/c1-8-3-4-10(5-9(8)2)11-6-13(16(18,19)20)23-14(21-11)7-12(22-23)15(17)24/h3-7H,1-2H3
• InChIKey: WEUSYGXAMNKCFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3,4-dimethylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl chloride
• IUPAC传统名: 5-(3,4-dimethylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl chloride
• 别名: 5-(3,4-Dimethylphenyl)-7-(trifluoromethyl)-pyrazolo[1,5-a]pyrimidine-2-carbonyl chloride

登记号

• MDL号: MFCD04967291
• PubChem SID: 162061575
• PubChem CID: 7017141

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.0875034
• LogD (pH = 7.4): 5.0875034
• Log P: 5.0875034
• 摩尔折射率: 95.2141 cm^3
• 极化性: 31.727781 Å^3
• 极化表面积: 47.26 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false