2-[1-(2-hydroxybutyl)-5-[(2-oxopyrrolidin-1-yl)methyl]-1H-1,2,4-triazol-3-yl]acetamide

• ChemBase编号: 554383
• 分子式: C13H21N5O3
• 平均质量: 295.33754
• 单一同位素质量: 295.16443956
• SMILES: c1(n(nc(n1)CC(=O)N)CC(O)CC)CN1C(=O)CCC1
• Canonical SMILES: CCC(Cn1nc(nc1CN1CCCC1=O)CC(=O)N)O
• InChI: InChI=1S/C13H21N5O3/c1-2-9(19)7-18-12(8-17-5-3-4-13(17)21)15-11(16-18)6-10(14)20/h9,19H,2-8H2,1H3,(H2,14,20)
• InChIKey: WPFKRSKBSHAQPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(2-hydroxybutyl)-5-[(2-oxopyrrolidin-1-yl)methyl]-1H-1,2,4-triazol-3-yl]acetamide
• IUPAC传统名: 2-[1-(2-hydroxybutyl)-5-[(2-oxopyrrolidin-1-yl)methyl]-1,2,4-triazol-3-yl]acetamide
• 别名: 2-{1-(2-hydroxybutyl)-5-[(2-oxopyrrolidin-1-yl)methyl]-1H-1,2,4-triazol-3-yl}acetamide

理论计算性质

JChem

• Acid pKa: 14.681689
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.97005737
• LogD (pH = 7.4): -0.97004586
• Log P: -0.9700457
• 摩尔折射率: 87.1975 cm^3
• 极化性: 28.850824 Å^3
• 极化表面积: 114.34 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.89
• LOG S: -1.05
• 极化表面积: 114.34 Å^2
• 可自由旋转的化学键: 7