1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(diethylamino)methyl]-1H-1,2,3-triazole-4-carbohydrazide

• ChemBase编号: 76705
• 分子式: C10H17N9O2
• 平均质量: 295.30108
• 单一同位素质量: 295.15052083
• SMILES: n1c(n2nnc(c2CN(CC)CC)C(=O)NN)c(no1)N
• Canonical SMILES: CCN(Cc1c(nnn1c1nonc1N)C(=O)NN)CC
• InChI: InChI=1S/C10H17N9O2/c1-3-18(4-2)5-6-7(10(20)13-12)14-17-19(6)9-8(11)15-21-16-9/h3-5,12H2,1-2H3,(H2,11,15)(H,13,20)
• InChIKey: MPJAZEZILTVHNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(diethylamino)methyl]-1H-1,2,3-triazole-4-carbohydrazide
• IUPAC传统名: 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(diethylamino)methyl]-1,2,3-triazole-4-carbohydrazide
• 别名: 1-(4-Amino-1,2,5-oxadiazol-3-yl)-5-[(diethylamino)methyl]-1H-1,2,3-triazole-4-carbohydrazide

登记号

• MDL号: MFCD00759784
• PubChem SID: 162041609
• PubChem CID: 1625750

理论计算性质

• Acid pKa: 11.067517
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): -2.9039576
• LogD (pH = 7.4): -1.244552
• Log P: -0.8579484
• 摩尔折射率: 79.5826 cm^3
• 极化性: 27.31852 Å^3
• 极化表面积: 154.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: Irritant