3-[2-(2-ethyl-1H-imidazol-1-yl)ethyl]-1-[2-methyl-3-(4-methyl-4H-1,2,4-triazol-3-yl)phenyl]urea

• ChemBase编号: 557259
• 分子式: C18H23N7O
• 平均质量: 353.42152
• 单一同位素质量: 353.19640839
• SMILES: c1(n(cnn1)C)c1c(c(NC(=O)NCCn2c(ncc2)CC)ccc1)C
• Canonical SMILES: CCc1nccn1CCNC(=O)Nc1cccc(c1C)c1nncn1C
• InChI: InChI=1S/C18H23N7O/c1-4-16-19-8-10-25(16)11-9-20-18(26)22-15-7-5-6-14(13(15)2)17-23-21-12-24(17)3/h5-8,10,12H,4,9,11H2,1-3H3,(H2,20,22,26)
• InChIKey: RYNDXGBXFRPGMK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.493035
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5212622
• LogD (pH = 7.4): 1.3196335
• Log P: 1.5145602
• 摩尔折射率: 113.713 cm^3
• 极化性: 37.93101 Å^3
• 极化表面积: 89.66 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.77
• LOG S: -3.29
• 极化表面积: 89.66 Å^2
• 可自由旋转的化学键: 6