4-ethyl-3-(1-methyl-5-oxopyrrolidin-3-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 587535
• 分子式: C9H14N4O2
• 平均质量: 210.23306
• 单一同位素质量: 210.11167571
• SMILES: n1(c(n[nH]c1=O)C1CN(C(=O)C1)C)CC
• Canonical SMILES: CCn1c(=O)[nH]nc1C1CC(=O)N(C1)C
• InChI: InChI=1S/C9H14N4O2/c1-3-13-8(10-11-9(13)15)6-4-7(14)12(2)5-6/h6H,3-5H2,1-2H3,(H,11,15)
• InChIKey: PGERSGOHDVKYSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-3-(1-methyl-5-oxopyrrolidin-3-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-5-(1-methyl-5-oxopyrrolidin-3-yl)-2H-1,2,4-triazol-3-one
• 别名: 4-ethyl-5-(1-methyl-5-oxopyrrolidin-3-yl)-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 10.088457
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.7333203
• LogD (pH = 7.4): -0.734132
• Log P: -0.7333099
• 摩尔折射率: 53.4077 cm^3
• 极化性: 20.2266 Å^3
• 极化表面积: 65.01 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -1.23
• LOG S: -0.99
• 极化表面积: 70.99 Å^2
• 可自由旋转的化学键: 2