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

• ChemBase编号: 758326
• 分子式: C10H18N4O
• 平均质量: 210.27612
• 单一同位素质量: 210.14806122
• SMILES: c1(n(c(=O)[nH]n1)CC)C(N1CCCC1)C
• Canonical SMILES: CCn1c(n[nH]c1=O)C(N1CCCC1)C
• InChI: InChI=1S/C10H18N4O/c1-3-14-9(11-12-10(14)15)8(2)13-6-4-5-7-13/h8H,3-7H2,1-2H3,(H,12,15)
• InChIKey: JDNZHSOUIHCPNU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.912981
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0161843
• LogD (pH = 7.4): 0.58018786
• Log P: 0.8866858
• 摩尔折射率: 58.2748 cm^3
• 极化性: 22.305101 Å^3
• 极化表面积: 47.94 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.09
• LOG S: -1.66
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 3