methyl 2-[(4E)-4-[(dimethylamino)methylidene]-5-oxo-1-phenyl-4,5-dihydro-1H-pyrazol-3-yl]acetate

• ChemBase编号: 28492
• 分子式: C15H17N3O3
• 平均质量: 287.31378
• 单一同位素质量: 287.12699142
• SMILES: C\1(=C\N(C)C)/C(=O)N(N=C1CC(=O)OC)c1ccccc1
• Canonical SMILES: COC(=O)CC1=NN(C(=O)/C/1=C/N(C)C)c1ccccc1
• InChI: InChI=1S/C15H17N3O3/c1-17(2)10-12-13(9-14(19)21-3)16-18(15(12)20)11-7-5-4-6-8-11/h4-8,10H,9H2,1-3H3/b12-10+
• InChIKey: YJUVCIWVONBVGD-ZRDIBKRKSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[(4E)-4-[(dimethylamino)methylidene]-5-oxo-1-phenyl-4,5-dihydro-1H-pyrazol-3-yl]acetate
• IUPAC传统名: methyl 2-[(4E)-4-[(dimethylamino)methylidene]-5-oxo-1-phenylpyrazol-3-yl]acetate
• 别名: Methyl {(4E)-4-[(dimethylamino)methylene]-5-oxo-1-phenyl-4,5-dihydro-1H-pyrazol-3-yl}acetate

登记号

• MDL号: MFCD05022536
• PubChem SID: 160991799
• PubChem CID: 1509792

理论计算性质

• Acid pKa: 17.231228
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1127042
• LogD (pH = 7.4): 1.5928221
• Log P: 1.6041657
• 摩尔折射率: 78.6881 cm^3
• 极化性: 29.768316 Å^3
• 极化表面积: 62.21 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false