3-chloro-N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)propanamide

• ChemBase编号: 252719
• 分子式: C14H16ClN3O2
• 平均质量: 293.74874
• 单一同位素质量: 293.09310445
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)NC(=O)CCCl
• Canonical SMILES: ClCCC(=O)Nc1c(C)n(n(c1=O)c1ccccc1)C
• InChI: InChI=1S/C14H16ClN3O2/c1-10-13(16-12(19)8-9-15)14(20)18(17(10)2)11-6-4-3-5-7-11/h3-7H,8-9H2,1-2H3,(H,16,19)
• InChIKey: SIIXXURPQMSLGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)propanamide
• IUPAC传统名: 3-chloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide
• 别名: 3-chloro-N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)propanamide

登记号

• MDL号: MFCD01350227
• PubChem SID: 164308629
• PubChem CID: 4107000

理论计算性质

• Acid pKa: 12.473275
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.92816955
• LogD (pH = 7.4): 0.9281665
• Log P: 0.9281697
• 摩尔折射率: 78.9381 cm^3
• 极化性: 29.485804 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 207 - 209°C
• 疏水性(logP): -0.529

产品相关信息

• 纯度: 95%