3-(aminomethyl)-N-cyclopropyl-1,2,4-oxadiazole-5-carboxamide hydrochloride

• ChemBase编号: 33458
• 分子式: C7H11ClN4O2
• 平均质量: 218.64084
• 单一同位素质量: 218.05705329
• SMILES: c1(nc(no1)CN)C(=O)NC1CC1.Cl
• Canonical SMILES: NCc1noc(n1)C(=O)NC1CC1.Cl
• InChI: InChI=1S/C7H10N4O2.ClH/c8-3-5-10-7(13-11-5)6(12)9-4-1-2-4;/h4H,1-3,8H2,(H,9,12);1H
• InChIKey: AGOUTVIFIRDPML-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD11656754
• PubChem SID: 160996765
• PubChem CID: 46736911

理论计算性质

• Acid pKa: 11.911039
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.3941138
• LogD (pH = 7.4): -0.94875574
• Log P: -0.76042485
• 摩尔折射率: 45.3217 cm^3
• 极化性: 16.588188 Å^3
• 极化表面积: 94.04 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false