3-{5-[3-(4-methylpiperazin-1-yl)butyl]-1,2,4-oxadiazol-3-yl}pyridazine

• ChemBase编号: 406702
• 分子式: C15H22N6O
• 平均质量: 302.37478
• 单一同位素质量: 302.18550935
• SMILES: c1(nc(on1)CCC(N1CCN(CC1)C)C)c1nnccc1
• Canonical SMILES: CC(N1CCN(CC1)C)CCc1onc(n1)c1cccnn1
• InChI: InChI=1S/C15H22N6O/c1-12(21-10-8-20(2)9-11-21)5-6-14-17-15(19-22-14)13-4-3-7-16-18-13/h3-4,7,12H,5-6,8-11H2,1-2H3
• InChIKey: DBYVXFRZMWGQJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[3-(4-methylpiperazin-1-yl)butyl]-1,2,4-oxadiazol-3-yl}pyridazine
• IUPAC传统名: 3-{5-[3-(4-methylpiperazin-1-yl)butyl]-1,2,4-oxadiazol-3-yl}pyridazine
• 别名: 3-{5-[3-(4-methyl-1-piperazinyl)butyl]-1,2,4-oxadiazol-3-yl}pyridazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.9262184
• LogD (pH = 7.4): -0.14358953
• Log P: 0.96798533
• 摩尔折射率: 97.2126 cm^3
• 极化性: 32.77262 Å^3
• 极化表面积: 71.18 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: 7
• 质子供体: 0
• Log P: 0.28
• LOG S: -1.95
• 极化表面积: 71.18 Å^2
• 可自由旋转的化学键: 5