N-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-6-oxopiperazine-2-carboxamide

• ChemBase编号: 725633
• 分子式: C11H18N6O2
• 平均质量: 266.29962
• 单一同位素质量: 266.14912385
• SMILES: n1(c(nnc1)CCNC(=O)C1NC(=O)CNC1)CC
• Canonical SMILES: CCn1cnnc1CCNC(=O)C1CNCC(=O)N1
• InChI: InChI=1S/C11H18N6O2/c1-2-17-7-14-16-9(17)3-4-13-11(19)8-5-12-6-10(18)15-8/h7-8,12H,2-6H2,1H3,(H,13,19)(H,15,18)
• InChIKey: VQRMYRNETFJNHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-6-oxopiperazine-2-carboxamide
• IUPAC传统名: N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-6-oxopiperazine-2-carboxamide
• 别名: N-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-6-oxopiperazine-2-carboxamide

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 10.827485
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.7244582
• LogD (pH = 7.4): -2.8633225
• Log P: -2.826799
• 摩尔折射率: 69.532 cm^3
• 极化性: 26.066076 Å^3
• 极化表面积: 100.94 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 3
• Log P: -2.14
• LOG S: -0.62
• 极化表面积: 100.94 Å^2