5-chloro-N-[3-(1H-imidazol-1-yl)propyl]-2-nitro-4-(trifluoromethyl)aniline

• ChemBase编号: 95620
• 分子式: C13H12ClF3N4O2
• 平均质量: 348.7081896
• 单一同位素质量: 348.06008798
• SMILES: [N+](=O)(c1cc(c(cc1NCCCn1cncc1)Cl)C(F)(F)F)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc(c(cc1NCCCn1cncc1)Cl)C(F)(F)F
• InChI: InChI=1S/C13H12ClF3N4O2/c14-10-7-11(19-2-1-4-20-5-3-18-8-20)12(21(22)23)6-9(10)13(15,16)17/h3,5-8,19H,1-2,4H2
• InChIKey: WXIZFDCHIQGDQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-N-[3-(1H-imidazol-1-yl)propyl]-2-nitro-4-(trifluoromethyl)aniline
• IUPAC传统名: 5-chloro-N-[3-(imidazol-1-yl)propyl]-2-nitro-4-(trifluoromethyl)aniline
• 别名: N1-[3-(1H-imidazol-1-yl)propyl]-5-chloro-2-nitro-4-(trifluoromethyl)aniline

登记号

• MDL号: MFCD00206233
• PubChem SID: 162082269
• PubChem CID: 2780107

理论计算性质

• Acid pKa: 12.857209
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9519517
• LogD (pH = 7.4): 3.4161227
• Log P: 3.484788
• 摩尔折射率: 81.1609 cm^3
• 极化性: 28.474571 Å^3
• 极化表面积: 75.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true