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

• ChemBase编号: 95757
• 分子式: C20H20ClF3N2O2
• 平均质量: 412.8332096
• 单一同位素质量: 412.11654023
• SMILES: n1c(c(c(n1C)Cl)/C=C/C(=O)Oc1ccc(cc1)C1CCCCC1)C(F)(F)F
• Canonical SMILES: O=C(Oc1ccc(cc1)C1CCCCC1)/C=C/c1c(Cl)n(nc1C(F)(F)F)C
• InChI: InChI=1S/C20H20ClF3N2O2/c1-26-19(21)16(18(25-26)20(22,23)24)11-12-17(27)28-15-9-7-14(8-10-15)13-5-3-2-4-6-13/h7-13H,2-6H2,1H3
• InChIKey: XXXUHBXIFUFGRO-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD00209296
• PubChem SID: 162082406
• PubChem CID: 5709207

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 6.2988753
• LogD (pH = 7.4): 6.2988753
• Log P: 6.2988753
• 摩尔折射率: 113.1092 cm^3
• 极化性: 37.868484 Å^3
• 极化表面积: 44.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false