5,6-dimethyl-2-[2-oxo-2-(3-oxo-4-phenylpiperazin-1-yl)ethyl]-2,3-dihydropyridazin-3-one

• ChemBase编号: 718788
• 分子式: C18H20N4O3
• 平均质量: 340.3764
• 单一同位素质量: 340.15354052
• SMILES: n1(nc(c(cc1=O)C)C)CC(=O)N1CC(=O)N(CC1)c1ccccc1
• Canonical SMILES: O=C(N1CCN(C(=O)C1)c1ccccc1)Cn1nc(C)c(cc1=O)C
• InChI: InChI=1S/C18H20N4O3/c1-13-10-16(23)22(19-14(13)2)12-17(24)20-8-9-21(18(25)11-20)15-6-4-3-5-7-15/h3-7,10H,8-9,11-12H2,1-2H3
• InChIKey: USOUHUVYFKNLCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,6-dimethyl-2-[2-oxo-2-(3-oxo-4-phenylpiperazin-1-yl)ethyl]-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5,6-dimethyl-2-[2-oxo-2-(3-oxo-4-phenylpiperazin-1-yl)ethyl]pyridazin-3-one
• 别名: 5,6-dimethyl-2-[2-oxo-2-(3-oxo-4-phenyl-1-piperazinyl)ethyl]-3(2H)-pyridazinone

理论计算性质

JChem

• Acid pKa: 15.093806
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.045548074
• LogD (pH = 7.4): 0.045548085
• Log P: 0.045548096
• 摩尔折射率: 92.9002 cm^3
• 极化性: 35.0981 Å^3
• 极化表面积: 73.29 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.13
• LOG S: -3.1
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 3