1-[1-(1-tert-butyl-3-methyl-1H-1,2,4-triazol-5-yl)ethyl]pyrrolidin-2-one

• ChemBase编号: 632920
• 分子式: C13H22N4O
• 平均质量: 250.33998
• 单一同位素质量: 250.17936134
• SMILES: c1(n(nc(n1)C)C(C)(C)C)C(N1C(=O)CCC1)C
• Canonical SMILES: O=C1CCCN1C(c1nc(nn1C(C)(C)C)C)C
• InChI: InChI=1S/C13H22N4O/c1-9(16-8-6-7-11(16)18)12-14-10(2)15-17(12)13(3,4)5/h9H,6-8H2,1-5H3
• InChIKey: DJPUSOPALHWHSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(1-tert-butyl-3-methyl-1H-1,2,4-triazol-5-yl)ethyl]pyrrolidin-2-one
• IUPAC传统名: 1-[1-(2-tert-butyl-5-methyl-1,2,4-triazol-3-yl)ethyl]pyrrolidin-2-one
• 别名: 1-[1-(1-tert-butyl-3-methyl-1H-1,2,4-triazol-5-yl)ethyl]pyrrolidin-2-one

理论计算性质

JChem

• 摩尔折射率: 82.0956 cm^3
• 极化性: 26.840849 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2173356
• LogD (pH = 7.4): 1.2173648
• Log P: 1.2173651

Provided by Chembridge

• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 0
• Log P: 0.74
• LOG S: -1.66