3-chloro-N-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methylidene]-4-fluoroaniline

• ChemBase编号: 95685
• 分子式: C12H10Cl2FN3
• 平均质量: 286.1323032
• 单一同位素质量: 285.02358092
• SMILES: n1(c(c(c(n1)C)/C=N/c1ccc(c(c1)Cl)F)Cl)C
• Canonical SMILES: Clc1cc(ccc1F)/N=C/c1c(C)nn(c1Cl)C
• InChI: InChI=1S/C12H10Cl2FN3/c1-7-9(12(14)18(2)17-7)6-16-8-3-4-11(15)10(13)5-8/h3-6H,1-2H3
• InChIKey: HHRABHRQPQOYGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-N-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methylidene]-4-fluoroaniline
• IUPAC传统名: 3-chloro-N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylidene]-4-fluoroaniline
• 别名: N1-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methylidene]-3-chloro-4-fluoroaniline

登记号

• MDL号: MFCD00100451
• PubChem SID: 162082334
• PubChem CID: 2780230

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.472367
• LogD (pH = 7.4): 3.4725368
• Log P: 3.472539
• 摩尔折射率: 84.7096 cm^3
• 极化性: 26.369148 Å^3
• 极化表面积: 30.18 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true