2-methyl-5-{4-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]piperazin-1-yl}-2,3-dihydropyridazin-3-one

• ChemBase编号: 783139
• 分子式: C14H18N6O3
• 平均质量: 318.33112
• 单一同位素质量: 318.14403847
• SMILES: c1c(=O)n(ncc1N1CCN(C(=O)Cc2nonc2C)CC1)C
• Canonical SMILES: O=C(N1CCN(CC1)c1cnn(c(=O)c1)C)Cc1nonc1C
• InChI: InChI=1S/C14H18N6O3/c1-10-12(17-23-16-10)8-14(22)20-5-3-19(4-6-20)11-7-13(21)18(2)15-9-11/h7,9H,3-6,8H2,1-2H3
• InChIKey: BRORAOPZTZSUHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-{4-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]piperazin-1-yl}-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-methyl-5-{4-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]piperazin-1-yl}pyridazin-3-one
• 别名: 2-methyl-5-{4-[(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-1-piperazinyl}-3(2H)-pyridazinone

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.3832544
• LogD (pH = 7.4): -1.383254
• Log P: -1.383254
• 摩尔折射率: 84.1851 cm^3
• 极化性: 30.196571 Å^3
• 极化表面积: 95.14 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: 6
• 质子供体: 0
• Log P: -0.23
• LOG S: -2.64
• 极化表面积: 97.36 Å^2
• 可自由旋转的化学键: 3