N-{[5-chloro-1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]methylidene}-4-methylaniline

• ChemBase编号: 95743
• 分子式: C13H11ClF3N3
• 平均质量: 301.6947496
• 单一同位素质量: 301.05935971
• SMILES: n1c(c(c(n1C)Cl)/C=N/c1ccc(cc1)C)C(F)(F)F
• Canonical SMILES: Cc1ccc(cc1)/N=C/c1c(Cl)n(nc1C(F)(F)F)C
• InChI: InChI=1S/C13H11ClF3N3/c1-8-3-5-9(6-4-8)18-7-10-11(13(15,16)17)19-20(2)12(10)14/h3-7H,1-2H3
• InChIKey: GWUMFKNZALDMEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-chloro-1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]methylidene}-4-methylaniline
• IUPAC传统名: N-{[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylidene}-4-methylaniline
• 别名: N1-{[5-chloro-1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]methylidene}-4-methylaniline

登记号

• MDL号: MFCD00219054
• PubChem SID: 162082392
• PubChem CID: 2780322

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.371535
• LogD (pH = 7.4): 4.3715425
• Log P: 4.3715425
• 摩尔折射率: 85.7398 cm^3
• 极化性: 25.896643 Å^3
• 极化表面积: 30.18 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true