2,3,3-trichloro-1-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-4,5-dihydro-1H-imidazol-1-yl]prop-2-en-1-one

• ChemBase编号: 81337
• 分子式: C11H11Cl3N4O
• 平均质量: 321.59024
• 单一同位素质量: 319.99984403
• SMILES: N1(C(=NCC1)n1nc(C)cc1C)C(=O)C(=C(Cl)Cl)Cl
• Canonical SMILES: Cc1nn(c(c1)C)C1=NCCN1C(=O)C(=C(Cl)Cl)Cl
• InChI: InChI=1S/C11H11Cl3N4O/c1-6-5-7(2)18(16-6)11-15-3-4-17(11)10(19)8(12)9(13)14/h5H,3-4H2,1-2H3
• InChIKey: HWAVNQAHPRMCHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3,3-trichloro-1-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-4,5-dihydro-1H-imidazol-1-yl]prop-2-en-1-one
• IUPAC传统名: 2,3,3-trichloro-1-[2-(3,5-dimethylpyrazol-1-yl)-4,5-dihydroimidazol-1-yl]prop-2-en-1-one
• 别名: 2,3,3-trichloro-1-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-4,5-dihydro-1H-imidazol-1-yl]prop-2-en-1-one

登记号

• MDL号: MFCD00121218
• PubChem SID: 162068456
• PubChem CID: 2777205

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8237891
• LogD (pH = 7.4): 1.8287652
• Log P: 1.8288289
• 摩尔折射率: 97.3345 cm^3
• 极化性: 28.429243 Å^3
• 极化表面积: 50.49 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true