1-(1-ethyl-1H-1,2,3-triazol-4-yl)-3-[1-(1-ethyl-1H-1,2,4-triazol-5-yl)ethyl]urea

• ChemBase编号: 728533
• 分子式: C11H18N8O
• 平均质量: 278.31362
• 单一同位素质量: 278.16035724
• SMILES: c1(nnn(c1)CC)NC(=O)NC(c1ncnn1CC)C
• Canonical SMILES: CCn1nnc(c1)NC(=O)NC(c1ncnn1CC)C
• InChI: InChI=1S/C11H18N8O/c1-4-18-6-9(16-17-18)15-11(20)14-8(3)10-12-7-13-19(10)5-2/h6-8H,4-5H2,1-3H3,(H2,14,15,20)
• InChIKey: MAFVZYNMJUCEKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-ethyl-1H-1,2,3-triazol-4-yl)-3-[1-(1-ethyl-1H-1,2,4-triazol-5-yl)ethyl]urea
• IUPAC传统名: 1-(1-ethyl-1,2,3-triazol-4-yl)-3-[1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]urea
• 别名: N-(1-ethyl-1H-1,2,3-triazol-4-yl)-N'-[1-(1-ethyl-1H-1,2,4-triazol-5-yl)ethyl]urea

理论计算性质

JChem

• Acid pKa: 10.902208
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.5638478
• LogD (pH = 7.4): 0.5637583
• Log P: 0.5638886
• 摩尔折射率: 98.0765 cm^3
• 极化性: 26.958092 Å^3
• 极化表面积: 102.55 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.77
• LOG S: -1.88
• 极化表面积: 102.55 Å^2
• 可自由旋转的化学键: 5