N-[5-tert-butyl-2-(cyclopropylmethyl)-1-methyl-2,3-dihydro-1H-pyrazol-3-ylidene]-2-fluoro-3-(trifluoromethyl)benzamide

• ChemBase编号: 126456
• 分子式: C20H23F4N3O
• 平均质量: 397.4097328
• 单一同位素质量: 397.17772525
• SMILES: C1CC1Cn1/c(=N/C(=O)c2cccc(C(F)(F)F)c2F)/cc(C(C)(C)C)n1C
• Canonical SMILES: O=C(c1cccc(c1F)C(F)(F)F)/N=c/1\cc(n(n1CC1CC1)C)C(C)(C)C
• InChI: InChI=1S/C20H23F4N3O/c1-19(2,3)15-10-16(27(26(15)4)11-12-8-9-12)25-18(28)13-6-5-7-14(17(13)21)20(22,23)24/h5-7,10,12H,8-9,11H2,1-4H3
• InChIKey: PABOWKPYVAFTRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[5-tert-butyl-2-(cyclopropylmethyl)-1-methyl-2,3-dihydro-1H-pyrazol-3-ylidene]-2-fluoro-3-(trifluoromethyl)benzamide
• IUPAC传统名: N-[5-tert-butyl-2-(cyclopropylmethyl)-1-methylpyrazol-3-ylidene]-2-fluoro-3-(trifluoromethyl)benzamide
• 别名: CBS-0550

登记号

• PubChem SID: 162220790
• PubChem CID: 24763642
• Chemspider ID: 23320245
• 维基百科标题: CBS-0550

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.0231133
• LogD (pH = 7.4): 4.030878
• Log P: 4.030978
• 摩尔折射率: 100.2585 cm^3
• 极化性: 36.41624 Å^3
• 极化表面积: 35.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true