2-methyl-5-[4-(4-methyl-1,2,5-oxadiazole-3-carbonyl)piperazin-1-yl]-2,3-dihydropyridazin-3-one

• ChemBase编号: 578481
• 分子式: C13H16N6O3
• 平均质量: 304.30454
• 单一同位素质量: 304.1283884
• SMILES: c1(C(=O)N2CCN(c3cc(=O)n(nc3)C)CC2)nonc1C
• Canonical SMILES: O=C(c1nonc1C)N1CCN(CC1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C13H16N6O3/c1-9-12(16-22-15-9)13(21)19-5-3-18(4-6-19)10-7-11(20)17(2)14-8-10/h7-8H,3-6H2,1-2H3
• InChIKey: MBBOEAZZRQGYBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-[4-(4-methyl-1,2,5-oxadiazole-3-carbonyl)piperazin-1-yl]-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-methyl-5-[4-(4-methyl-1,2,5-oxadiazole-3-carbonyl)piperazin-1-yl]pyridazin-3-one
• 别名: 2-methyl-5-{4-[(4-methyl-1,2,5-oxadiazol-3-yl)carbonyl]-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): -1.3634197
• LogD (pH = 7.4): -1.3634194
• Log P: -1.3634194
• 摩尔折射率: 80.1337 cm^3
• 极化性: 28.188057 Å^3
• 极化表面积: 95.14 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -1.13
• LOG S: -1.77
• 极化表面积: 97.36 Å^2
• 可自由旋转的化学键: 2