4-benzyl-3-[1-(pyrrolidin-1-yl)ethyl]-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 508874
• 分子式: C15H20N4O
• 平均质量: 272.3455
• 单一同位素质量: 272.16371128
• SMILES: n1(c(n[nH]c1=O)C(N1CCCC1)C)Cc1ccccc1
• Canonical SMILES: CC(c1n[nH]c(=O)n1Cc1ccccc1)N1CCCC1
• InChI: InChI=1S/C15H20N4O/c1-12(18-9-5-6-10-18)14-16-17-15(20)19(14)11-13-7-3-2-4-8-13/h2-4,7-8,12H,5-6,9-11H2,1H3,(H,17,20)
• InChIKey: PDMDNIAGAPPHCF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.901889
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5031067
• LogD (pH = 7.4): 2.0200944
• Log P: 2.254351
• 摩尔折射率: 78.1388 cm^3
• 极化性: 30.038868 Å^3
• 极化表面积: 47.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.33
• LOG S: -3.17
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 4