1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(piperidin-1-ylmethyl)-1H-1,2,3-triazole-4-carboxylic acid

• ChemBase编号: 28187
• 分子式: C11H15N7O3
• 平均质量: 293.2819
• 单一同位素质量: 293.12363738
• SMILES: n1(c(c(nn1)C(=O)O)CN1CCCCC1)c1c(non1)N
• Canonical SMILES: OC(=O)c1nnn(c1CN1CCCCC1)c1nonc1N
• InChI: InChI=1S/C11H15N7O3/c12-9-10(15-21-14-9)18-7(8(11(19)20)13-16-18)6-17-4-2-1-3-5-17/h1-6H2,(H2,12,14)(H,19,20)
• InChIKey: MVJHPSJKLKQRHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(piperidin-1-ylmethyl)-1H-1,2,3-triazole-4-carboxylic acid
• IUPAC传统名: 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(piperidin-1-ylmethyl)-1,2,3-triazole-4-carboxylic acid
• 别名: 1-(4-Amino-1,2,5-oxadiazol-3-yl)-5-(piperidin-1-ylmethyl)-1H-1,2,3-triazole-4-carboxylic acid

登记号

• MDL号: MFCD02130401
• PubChem SID: 160991494
• PubChem CID: 4711821

理论计算性质

• Acid pKa: 2.5361426
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -2.3437853
• LogD (pH = 7.4): -2.6153562
• Log P: -2.340676
• 摩尔折射率: 75.9211 cm^3
• 极化性: 26.536407 Å^3
• 极化表面积: 136.19 Å^2
• 可自由旋转的化学键: 4
• 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