1-(4-amino-1,2,5-oxadiazol-3-yl)-5-{[cyclohexyl(methyl)amino]methyl}-1H-1,2,3-triazole-4-carboxylic acid

• ChemBase编号: 28181
• 分子式: C13H19N7O3
• 平均质量: 321.33506
• 单一同位素质量: 321.1549375
• SMILES: n1(c(c(nn1)C(=O)O)CN(C1CCCCC1)C)c1c(non1)N
• Canonical SMILES: CN(C1CCCCC1)Cc1c(nnn1c1nonc1N)C(=O)O
• InChI: InChI=1S/C13H19N7O3/c1-19(8-5-3-2-4-6-8)7-9-10(13(21)22)15-18-20(9)12-11(14)16-23-17-12/h8H,2-7H2,1H3,(H2,14,16)(H,21,22)
• InChIKey: BEPALIXPHSEMKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-{[cyclohexyl(methyl)amino]methyl}-1H-1,2,3-triazole-4-carboxylic acid
• IUPAC传统名: 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-{[cyclohexyl(methyl)amino]methyl}-1,2,3-triazole-4-carboxylic acid
• 别名: 1-(4-Amino-1,2,5-oxadiazol-3-yl)-5-{[cyclohexyl(me thyl)amino]methyl}-1H-1,2,3-triazole-4-carboxylic

登记号

• MDL号: MFCD07642245
• PubChem SID: 160991488
• PubChem CID: 7708961

理论计算性质

• Acid pKa: 2.5727541
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -1.3999419
• LogD (pH = 7.4): -1.4178063
• Log P: -1.4001693
• 摩尔折射率: 84.7933 cm^3
• 极化性: 30.168512 Å^3
• 极化表面积: 136.19 Å^2
• 可自由旋转的化学键: 5
• 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