3-methyl-1-(2-methylphenyl)-4-[(4-methylphenyl)methylidene]-4,5-dihydro-1H-pyrazol-5-one

• ChemBase编号: 239972
• 分子式: C19H18N2O
• 平均质量: 290.35902
• 单一同位素质量: 290.14191321
• SMILES: N1(C(=O)/C(=C/c2ccc(cc2)C)/C(=N1)C)c1c(C)cccc1
• Canonical SMILES: Cc1ccc(cc1)/C=C/1\C(=NN(C1=O)c1ccccc1C)C
• InChI: InChI=1S/C19H18N2O/c1-13-8-10-16(11-9-13)12-17-15(3)20-21(19(17)22)18-7-5-4-6-14(18)2/h4-12H,1-3H3
• InChIKey: CLEIVDROEWZWID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-(2-methylphenyl)-4-[(4-methylphenyl)methylidene]-4,5-dihydro-1H-pyrazol-5-one
• IUPAC传统名: 5-methyl-2-(2-methylphenyl)-4-[(4-methylphenyl)methylidene]pyrazol-3-one
• 别名: 3-methyl-1-(2-methylphenyl)-4-[(4-methylphenyl)methylidene]-4,5-dihydro-1H-pyrazol-5-one

登记号

• MDL号: MFCD09959874
• PubChem SID: 164295882
• PubChem CID: 46741281

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.60799
• LogD (pH = 7.4): 4.60799
• Log P: 4.60799
• 摩尔折射率: 89.7213 cm^3
• 极化性: 33.700478 Å^3
• 极化表面积: 32.67 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 4.261

产品相关信息

• 纯度: 95%