3-(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)-N-(2,4-dichlorophenyl)prop-2-enamide

• ChemBase编号: 81620
• 分子式: C14H12Cl3N3O
• 平均质量: 344.62358
• 单一同位素质量: 343.00459506
• SMILES: n1(c(c(c(n1)C)/C=C/C(=O)Nc1ccc(cc1Cl)Cl)Cl)C
• Canonical SMILES: O=C(Nc1ccc(cc1Cl)Cl)/C=C/c1c(C)nn(c1Cl)C
• InChI: InChI=1S/C14H12Cl3N3O/c1-8-10(14(17)20(2)19-8)4-6-13(21)18-12-5-3-9(15)7-11(12)16/h3-7H,1-2H3,(H,18,21)
• InChIKey: PKBCUMFLSXWAOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)-N-(2,4-dichlorophenyl)prop-2-enamide
• IUPAC传统名: 3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-(2,4-dichlorophenyl)prop-2-enamide
• 别名: N1-(2,4-dichlorophenyl)-3-(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)acrylamide

登记号

• MDL号: MFCD00105676
• PubChem SID: 162068739
• PubChem CID: 5708842

理论计算性质

• Acid pKa: 12.972039
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.6565466
• LogD (pH = 7.4): 3.6567593
• Log P: 3.656763
• 摩尔折射率: 99.2476 cm^3
• 极化性: 32.55146 Å^3
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true