4-[(4-acetylphenyl)amino]-1,5-dimethyl-2-phenyl-2,3-dihydro-1H-pyrazol-3-one

• ChemBase编号: 231785
• 分子式: C19H19N3O2
• 平均质量: 321.37306
• 单一同位素质量: 321.14772686
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)Nc1ccc(C(=O)C)cc1
• Canonical SMILES: CC(=O)c1ccc(cc1)Nc1c(C)n(n(c1=O)c1ccccc1)C
• InChI: InChI=1S/C19H19N3O2/c1-13-18(20-16-11-9-15(10-12-16)14(2)23)19(24)22(21(13)3)17-7-5-4-6-8-17/h4-12,20H,1-3H3
• InChIKey: QTWITAAHGCXTHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-acetylphenyl)amino]-1,5-dimethyl-2-phenyl-2,3-dihydro-1H-pyrazol-3-one
• IUPAC传统名: 4-[(4-acetylphenyl)amino]-1,5-dimethyl-2-phenylpyrazol-3-one
• 别名: 4-(4-Acetyl-phenylamino)-1,5-dimethyl-2-phenyl-1,2-dihydro-pyrazol-3-one

登记号

• MDL号: MFCD03986493
• PubChem SID: 164287695
• PubChem CID: 2490721

理论计算性质

• Acid pKa: 14.650597
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9640967
• LogD (pH = 7.4): 1.9640969
• Log P: 1.9640969
• 摩尔折射率: 96.7775 cm^3
• 极化性: 35.357697 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

• 疏水性(logP): 1.797

产品相关信息

• 纯度: 95%