3-[1-(1-ethyl-1H-1,2,4-triazol-5-yl)ethyl]-1-(2,4,6-trimethylphenyl)urea

• ChemBase编号: 680872
• 分子式: C16H23N5O
• 平均质量: 301.38672
• 单一同位素质量: 301.19026038
• SMILES: c1(ncnn1CC)C(NC(=O)Nc1c(cc(cc1C)C)C)C
• Canonical SMILES: CCn1ncnc1C(NC(=O)Nc1c(C)cc(cc1C)C)C
• InChI: InChI=1S/C16H23N5O/c1-6-21-15(17-9-18-21)13(5)19-16(22)20-14-11(3)7-10(2)8-12(14)4/h7-9,13H,6H2,1-5H3,(H2,19,20,22)
• InChIKey: AUXXLTLXFNAMIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(1-ethyl-1H-1,2,4-triazol-5-yl)ethyl]-1-(2,4,6-trimethylphenyl)urea
• IUPAC传统名: 3-[1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]-1-(2,4,6-trimethylphenyl)urea
• 别名: N-[1-(1-ethyl-1H-1,2,4-triazol-5-yl)ethyl]-N'-mesitylurea

理论计算性质

JChem

• Acid pKa: 14.296407
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.105864
• LogD (pH = 7.4): 3.1059024
• Log P: 3.1059031
• 摩尔折射率: 100.8776 cm^3
• 极化性: 32.6033 Å^3
• 极化表面积: 71.84 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: 2
• Log P: 2.68
• LOG S: -3.69
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 4