2-[(4-methanesulfonylphenyl)methyl]-5-(4-methylpiperazin-1-yl)-2,3-dihydropyridazin-3-one

• ChemBase编号: 659818
• 分子式: C17H22N4O3S
• 平均质量: 362.44658
• 单一同位素质量: 362.14126158
• SMILES: c1c(=O)n(ncc1N1CCN(CC1)C)Cc1ccc(S(=O)(=O)C)cc1
• Canonical SMILES: CN1CCN(CC1)c1cnn(c(=O)c1)Cc1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C17H22N4O3S/c1-19-7-9-20(10-8-19)15-11-17(22)21(18-12-15)13-14-3-5-16(6-4-14)25(2,23)24/h3-6,11-12H,7-10,13H2,1-2H3
• InChIKey: OYAOHEARIYDAPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-methanesulfonylphenyl)methyl]-5-(4-methylpiperazin-1-yl)-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-[(4-methanesulfonylphenyl)methyl]-5-(4-methylpiperazin-1-yl)pyridazin-3-one
• 别名: 5-(4-methyl-1-piperazinyl)-2-[4-(methylsulfonyl)benzyl]-3(2H)-pyridazinone

理论计算性质

JChem

• Acid pKa: 19.69805
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.3191667
• LogD (pH = 7.4): -0.57608587
• Log P: 0.014227652
• 摩尔折射率: 99.2181 cm^3
• 极化性: 37.641354 Å^3
• 极化表面积: 73.29 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.68
• LOG S: -2.57
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 4