3-(aminomethyl)-N-(pyridin-3-ylmethyl)-1,2,4-oxadiazole-5-carboxamide

• ChemBase编号: 33456
• 分子式: C10H11N5O2
• 平均质量: 233.22664
• 单一同位素质量: 233.09127462
• SMILES: c1(nc(no1)CN)C(=O)NCc1cnccc1
• Canonical SMILES: NCc1noc(n1)C(=O)NCc1cccnc1
• InChI: InChI=1S/C10H11N5O2/c11-4-8-14-10(17-15-8)9(16)13-6-7-2-1-3-12-5-7/h1-3,5H,4,6,11H2,(H,13,16)
• InChIKey: DEAHQDJGXXCRPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(aminomethyl)-N-(pyridin-3-ylmethyl)-1,2,4-oxadiazole-5-carboxamide
• IUPAC传统名: 3-(aminomethyl)-N-(pyridin-3-ylmethyl)-1,2,4-oxadiazole-5-carboxamide
• 别名: 3-(Aminomethyl)-N-(pyridin-3-ylmethyl)-1,2,4-oxadiazole-5-carboxamide

登记号

• MDL号: MFCD12026800
• PubChem SID: 160996763
• PubChem CID: 25219215

理论计算性质

• 极化表面积: 106.93 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 11.716911
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.4109027
• LogD (pH = 7.4): -0.89348865
• Log P: -0.70413494
• 摩尔折射率: 60.5662 cm^3
• 极化性: 22.272297 Å^3

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false