4-[3-(2-chloroacetyl)-2,5-dimethyl-1H-pyrrol-1-yl]-1,5-dimethyl-2-phenyl-2,3-dihydro-1H-pyrazol-3-one

• ChemBase编号: 231428
• 分子式: C19H20ClN3O2
• 平均质量: 357.834
• 单一同位素质量: 357.12440458
• SMILES: c1(n2c(c(cc2C)C(=O)CCl)C)c(=O)n(n(c1C)C)c1ccccc1
• Canonical SMILES: ClCC(=O)c1cc(n(c1C)c1c(=O)n(n(c1C)C)c1ccccc1)C
• InChI: InChI=1S/C19H20ClN3O2/c1-12-10-16(17(24)11-20)13(2)22(12)18-14(3)21(4)23(19(18)25)15-8-6-5-7-9-15/h5-10H,11H2,1-4H3
• InChIKey: RGVJYHXOUGSGIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(2-chloroacetyl)-2,5-dimethyl-1H-pyrrol-1-yl]-1,5-dimethyl-2-phenyl-2,3-dihydro-1H-pyrazol-3-one
• IUPAC传统名: 4-[3-(2-chloroacetyl)-2,5-dimethylpyrrol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one
• 别名: 4-[3-(2-Chloro-acetyl)-2,5-dimethyl-pyrrol-1-yl]-1,5-dimethyl-2-phenyl-1,2-dihydro-pyrazol-3-one

登记号

• MDL号: MFCD03968139
• PubChem SID: 164287338
• PubChem CID: 5150932

理论计算性质

• Acid pKa: 15.315848
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7313452
• LogD (pH = 7.4): 2.7313454
• Log P: 2.7313454
• 摩尔折射率: 101.2918 cm^3
• 极化性: 37.366306 Å^3
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 160 - 162°C
• 疏水性(logP): 2.104

产品相关信息

• 纯度: 95%