{amino[4-(trifluoromethyl)phenyl]methylidene}amino 5-chloro-1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylate

• ChemBase编号: 95752
• 分子式: C14H9ClF6N4O2
• 平均质量: 414.6902792
• 单一同位素质量: 414.03182255
• SMILES: n1c(c(c(n1C)Cl)C(=O)O/N=C(/c1ccc(cc1)C(F)(F)F)\N)C(F)(F)F
• Canonical SMILES: N/C(=N\OC(=O)c1c(Cl)n(nc1C(F)(F)F)C)/c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C14H9ClF6N4O2/c1-25-10(15)8(9(23-25)14(19,20)21)12(26)27-24-11(22)6-2-4-7(5-3-6)13(16,17)18/h2-5H,1H3,(H2,22,24)
• InChIKey: JBPZTNGNBOXGPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {amino[4-(trifluoromethyl)phenyl]methylidene}amino 5-chloro-1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylate
• IUPAC传统名: {amino[4-(trifluoromethyl)phenyl]methylidene}amino 5-chloro-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate
• 别名: O1-{[5-chloro-1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]carbonyl}-4-(trifluoromethyl)benzene-1-carbohydroximamide

登记号

• MDL号: MFCD00219059
• PubChem SID: 162082401
• PubChem CID: 9582290

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.9683535
• LogD (pH = 7.4): 3.9759648
• Log P: 3.9760625
• 摩尔折射率: 94.1869 cm^3
• 极化性: 29.68768 Å^3
• 极化表面积: 82.5 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true