5-{4-[1-(2-methoxyethyl)-5-oxopyrrolidine-3-carbonyl]piperazin-1-yl}-2-methyl-2,3-dihydropyridazin-3-one

• ChemBase编号: 684902
• 分子式: C17H25N5O4
• 平均质量: 363.4115
• 单一同位素质量: 363.19065431
• SMILES: C1(C(=O)N2CCN(c3cc(=O)n(nc3)C)CC2)CN(C(=O)C1)CCOC
• Canonical SMILES: COCCN1CC(CC1=O)C(=O)N1CCN(CC1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C17H25N5O4/c1-19-15(23)10-14(11-18-19)20-3-5-21(6-4-20)17(25)13-9-16(24)22(12-13)7-8-26-2/h10-11,13H,3-9,12H2,1-2H3
• InChIKey: CXSXUIQIUSVBIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{4-[1-(2-methoxyethyl)-5-oxopyrrolidine-3-carbonyl]piperazin-1-yl}-2-methyl-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-{4-[1-(2-methoxyethyl)-5-oxopyrrolidine-3-carbonyl]piperazin-1-yl}-2-methylpyridazin-3-one
• 别名: 5-(4-{[1-(2-methoxyethyl)-5-oxo-3-pyrrolidinyl]carbonyl}-1-piperazinyl)-2-methyl-3(2H)-pyridazinone

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.124572
• LogD (pH = 7.4): -2.1245708
• Log P: -2.1245706
• 摩尔折射率: 96.5134 cm^3
• 极化性: 35.90845 Å^3
• 极化表面积: 85.76 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.76
• LOG S: -2.51
• 极化表面积: 87.98 Å^2
• 可自由旋转的化学键: 5