2-(5-amino-1H-1,2,4-triazol-3-yl)-1-(morpholin-4-yl)ethan-1-one

• ChemBase编号: 308648
• 分子式: C8H13N5O2
• 平均质量: 211.22112
• 单一同位素质量: 211.10692468
• SMILES: n1c(n[nH]c1N)CC(=O)N1CCOCC1
• Canonical SMILES: O=C(N1CCOCC1)Cc1n[nH]c(n1)N
• InChI: InChI=1S/C8H13N5O2/c9-8-10-6(11-12-8)5-7(14)13-1-3-15-4-2-13/h1-5H2,(H3,9,10,11,12)
• InChIKey: NHGPERKXMMPHGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-amino-1H-1,2,4-triazol-3-yl)-1-(morpholin-4-yl)ethan-1-one
• IUPAC传统名: 2-(5-amino-1H-1,2,4-triazol-3-yl)-1-(morpholin-4-yl)ethanone
• 别名: 3-[2-(4-morpholinyl)-2-oxoethyl]-1H-1,2,4-triazol-5-amine

登记号

• CAS号: 921225-12-9
• MDL号: MFCD20502682

理论计算性质

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.7459165
• LogD (pH = 7.4): -0.7638701
• Log P: -0.72419757
• 摩尔折射率: 54.7518 cm^3
• 极化性: 19.740578 Å^3
• 极化表面积: 97.13 Å^2