5-chloro-1-methyl-4-[(2-phenylhydrazin-1-ylidene)methyl]-3-(trifluoromethyl)-1H-pyrazole

• ChemBase编号: 95726
• 分子式: C12H10ClF3N4
• 平均质量: 302.6828096
• 单一同位素质量: 302.05460868
• SMILES: n1c(c(c(n1C)Cl)/C=N/Nc1ccccc1)C(F)(F)F
• Canonical SMILES: Cn1nc(c(c1Cl)/C=N/Nc1ccccc1)C(F)(F)F
• InChI: InChI=1S/C12H10ClF3N4/c1-20-11(13)9(10(19-20)12(14,15)16)7-17-18-8-5-3-2-4-6-8/h2-7,18H,1H3
• InChIKey: GMZWRMFJZWAPEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-1-methyl-4-[(2-phenylhydrazin-1-ylidene)methyl]-3-(trifluoromethyl)-1H-pyrazole
• IUPAC传统名: 5-chloro-1-methyl-4-[(2-phenylhydrazin-1-ylidene)methyl]-3-(trifluoromethyl)pyrazole
• 别名: 5-chloro-1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxaldehyde 4-phenylhydrazone

登记号

• MDL号: MFCD00111527
• PubChem SID: 162082375
• PubChem CID: 9582287

理论计算性质

• Acid pKa: 15.929618
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8104086
• LogD (pH = 7.4): 3.811161
• Log P: 3.8112268
• 摩尔折射率: 83.6907 cm^3
• 极化性: 25.348478 Å^3
• 极化表面积: 42.21 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true