1-(4-aminophenyl)-3-methyl-4,5-dihydro-1H-pyrazol-5-one hydrate dihydrochloride

• ChemBase编号: 310311
• 分子式: C10H15Cl2N3O2
• 平均质量: 280.151
• 单一同位素质量: 279.0541321
• SMILES: N1(C(=O)CC(=N1)C)c1ccc(N)cc1.Cl.Cl.O
• Canonical SMILES: O=C1CC(=NN1c1ccc(cc1)N)C.O.Cl.Cl
• InChI: InChI=1S/C10H11N3O.2ClH.H2O/c1-7-6-10(14)13(12-7)9-4-2-8(11)3-5-9;;;/h2-5H,6,11H2,1H3;2*1H;1H2
• InChIKey: WLDOUBGHMIKCPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-aminophenyl)-3-methyl-4,5-dihydro-1H-pyrazol-5-one hydrate dihydrochloride
• IUPAC传统名: 2-(4-aminophenyl)-5-methyl-4H-pyrazol-3-one hydrate dihydrochloride
• 别名: 2-(4-aminophenyl)-5-methyl-2,4-dihydro-3H-pyrazol-3-one dihydrochloride hydrate

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.69516796
• LogD (pH = 7.4): 0.6977414
• Log P: 0.69777465
• 摩尔折射率: 54.1929 cm^3
• 极化性: 20.022802 Å^3
• 极化表面积: 58.69 Å^2