2-[5-(1-{[(tert-butoxy)carbonyl]amino}ethyl)-4H-1,2,4-triazol-3-yl]acetic acid

• ChemBase编号: 310483
• 分子式: C11H18N4O4
• 平均质量: 270.28502
• 单一同位素质量: 270.13280508
• SMILES: c1([nH]c(nn1)CC(=O)O)C(NC(=O)OC(C)(C)C)C
• Canonical SMILES: CC(c1nnc([nH]1)CC(=O)O)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C11H18N4O4/c1-6(12-10(18)19-11(2,3)4)9-13-7(14-15-9)5-8(16)17/h6H,5H2,1-4H3,(H,12,18)(H,16,17)(H,13,14,15)
• InChIKey: FADRJUMYOZQSFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(1-{[(tert-butoxy)carbonyl]amino}ethyl)-4H-1,2,4-triazol-3-yl]acetic acid
• IUPAC传统名: (5-{1-[(tert-butoxycarbonyl)amino]ethyl}-4H-1,2,4-triazol-3-yl)acetic acid
• 别名: (5-{1-[(tert-butoxycarbonyl)amino]ethyl}-4H-1,2,4-triazol-3-yl)acetic acid

登记号

• CAS号: 938459-15-5
• MDL号: MFCD20502953

理论计算性质

• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.9010828
• LogD (pH = 7.4): -3.2354655
• Log P: 0.16941382
• 摩尔折射率: 67.1811 cm^3
• 极化性: 25.414145 Å^3
• 极化表面积: 117.2 Å^2