2H-1,3-benzodioxol-5-yl 3-[5-chloro-1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]prop-2-enoate

• ChemBase编号: 95758
• 分子式: C15H10ClF3N2O4
• 平均质量: 374.6991096
• 单一同位素质量: 374.02811915
• SMILES: n1c(c(c(n1C)Cl)/C=C/C(=O)Oc1cc2c(cc1)OCO2)C(F)(F)F
• Canonical SMILES: O=C(Oc1ccc2c(c1)OCO2)/C=C/c1c(Cl)n(nc1C(F)(F)F)C
• InChI: InChI=1S/C15H10ClF3N2O4/c1-21-14(16)9(13(20-21)15(17,18)19)3-5-12(22)25-8-2-4-10-11(6-8)24-7-23-10/h2-6H,7H2,1H3
• InChIKey: ICPNGKRMYPIMEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2H-1,3-benzodioxol-5-yl 3-[5-chloro-1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]prop-2-enoate
• IUPAC传统名: 2H-1,3-benzodioxol-5-yl 3-[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]prop-2-enoate
• 别名: 1,3-benzodioxol-5-yl 3-[5-chloro-1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]acrylate

登记号

• MDL号: MFCD00209295
• PubChem SID: 162082407
• PubChem CID: 5709208

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.8071196
• LogD (pH = 7.4): 3.8071198
• Log P: 3.8071198
• 摩尔折射率: 92.6845 cm^3
• 极化性: 30.408316 Å^3
• 极化表面积: 62.58 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true