1-{[3-(6-methylpyridazin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-2-one

• ChemBase编号: 752603
• 分子式: C13H15N5O2
• 平均质量: 273.2905
• 单一同位素质量: 273.12257475
• SMILES: c1(nc(on1)CN1C(=O)CCCC1)c1nnc(cc1)C
• Canonical SMILES: O=C1CCCCN1Cc1onc(n1)c1ccc(nn1)C
• InChI: InChI=1S/C13H15N5O2/c1-9-5-6-10(16-15-9)13-14-11(20-17-13)8-18-7-3-2-4-12(18)19/h5-6H,2-4,7-8H2,1H3
• InChIKey: HLCGAZJQBJMRNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(6-methylpyridazin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-2-one
• IUPAC传统名: 1-{[3-(6-methylpyridazin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-2-one
• 别名: 1-{[3-(6-methyl-3-pyridazinyl)-1,2,4-oxadiazol-5-yl]methyl}-2-piperidinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.38014603
• LogD (pH = 7.4): 0.38016316
• Log P: 0.38016337
• 摩尔折射率: 83.6483 cm^3
• 极化性: 27.293312 Å^3
• 极化表面积: 85.01 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: 0.78
• LOG S: -1.86
• 极化表面积: 85.01 Å^2
• 可自由旋转的化学键: 3