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

• ChemBase编号: 759868
• 分子式: C14H20N6O2
• 平均质量: 304.3476
• 单一同位素质量: 304.16477391
• SMILES: n1(c(=O)cc(N2CCN(CC2)C)cn1)Cc1nc(no1)CC
• Canonical SMILES: CCc1noc(n1)Cn1ncc(cc1=O)N1CCN(CC1)C
• InChI: InChI=1S/C14H20N6O2/c1-3-12-16-13(22-17-12)10-20-14(21)8-11(9-15-20)19-6-4-18(2)5-7-19/h8-9H,3-7,10H2,1-2H3
• InChIKey: ZWELOGPPIMWSST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-5-(4-methylpiperazin-1-yl)-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-5-(4-methylpiperazin-1-yl)pyridazin-3-one
• 别名: 2-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-5-(4-methyl-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): -1.8557506
• LogD (pH = 7.4): -0.10460559
• Log P: 0.4858172
• 摩尔折射率: 84.4089 cm^3
• 极化性: 30.424717 Å^3
• 极化表面积: 78.07 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: 6
• 质子供体: 0
• Log P: -1.06
• LOG S: -1.82
• 极化表面积: 80.29 Å^2
• 可自由旋转的化学键: 4