{amino[4-(trifluoromethyl)phenyl]methylidene}amino 3-[5-chloro-1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]prop-2-enoate

• ChemBase编号: 95756
• 分子式: C16H11ClF6N4O2
• 平均质量: 440.7275592
• 单一同位素质量: 440.04747261
• SMILES: n1c(c(c(n1C)Cl)/C=C/C(=O)O/N=C(/c1ccc(cc1)C(F)(F)F)\N)C(F)(F)F
• Canonical SMILES: O=C(/C=C/c1c(Cl)n(nc1C(F)(F)F)C)O/N=C(/c1ccc(cc1)C(F)(F)F)\N
• InChI: InChI=1S/C16H11ClF6N4O2/c1-27-13(17)10(12(25-27)16(21,22)23)6-7-11(28)29-26-14(24)8-2-4-9(5-3-8)15(18,19)20/h2-7H,1H3,(H2,24,26)
• InChIKey: JHULUJQILFDOCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {amino[4-(trifluoromethyl)phenyl]methylidene}amino 3-[5-chloro-1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]prop-2-enoate
• IUPAC传统名: {amino[4-(trifluoromethyl)phenyl]methylidene}amino 3-[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]prop-2-enoate
• 别名: N'-({3-[5-Chloro-1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]allanoyl}oxy)-4-(trifluoromethyl)benzenecarboximidamide

登记号

• MDL号: MFCD01570130
• PubChem SID: 162082405
• PubChem CID: 5917227

理论计算性质

• Log P: 4.5146537
• 摩尔折射率: 103.9326 cm^3
• 极化性: 33.027042 Å^3
• 极化表面积: 82.5 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.506441
• LogD (pH = 7.4): 4.5145493