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

• ChemBase编号: 95755
• 分子式: C18H18ClF3N2O2
• 平均质量: 386.7959296
• 单一同位素质量: 386.10089017
• SMILES: n1c(c(c(n1C)Cl)/C=C/C(=O)Oc1ccc(cc1)C(C)(C)C)C(F)(F)F
• Canonical SMILES: O=C(Oc1ccc(cc1)C(C)(C)C)/C=C/c1c(Cl)n(nc1C(F)(F)F)C
• InChI: InChI=1S/C18H18ClF3N2O2/c1-17(2,3)11-5-7-12(8-6-11)26-14(25)10-9-13-15(18(20,21)22)23-24(4)16(13)19/h5-10H,1-4H3
• InChIKey: OOSPWZQDLUQENI-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD00209275
• PubChem SID: 162082404
• PubChem CID: 5709205

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 5.7289424
• LogD (pH = 7.4): 5.7289424
• Log P: 5.7289424
• 摩尔折射率: 105.5835 cm^3
• 极化性: 34.93553 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