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

• ChemBase编号: 124135
• 分子式: C8H13N5O
• 平均质量: 195.22172
• 单一同位素质量: 195.11201006
• SMILES: n1c(n[nH]c1N)CC(=O)N1CCCC1
• Canonical SMILES: O=C(N1CCCC1)Cc1n[nH]c(n1)N
• InChI: InChI=1S/C8H13N5O/c9-8-10-6(11-12-8)5-7(14)13-3-1-2-4-13/h1-5H2,(H3,9,10,11,12)
• InChIKey: PROBRELCROBMEG-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-(pyrrolidin-1-yl)ethan-1-one
• IUPAC传统名: 2-(5-amino-1H-1,2,4-triazol-3-yl)-1-(pyrrolidin-1-yl)ethanone
• 别名: 2-(5-amino-1H-1,2,4-triazol-3-yl)-1-(pyrrolidin-1-yl)ethanone; 3-[2-oxo-2-(1-pyrrolidinyl)ethyl]-1H-1,2,4-triazol-5-amine

登记号

• CAS号: 921225-15-2
• MDL号: MFCD12827470
• PubChem SID: 162218488
• PubChem CID: 45791191

理论计算性质

• Acid pKa: 8.4088955
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.07827443
• LogD (pH = 7.4): -0.096205436
• Log P: -0.056532588
• 摩尔折射率: 53.2183 cm^3
• 极化性: 18.990137 Å^3
• 极化表面积: 87.9 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true