1-(2-ethoxyphenyl)-3-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}urea

• ChemBase编号: 462862
• 分子式: C16H23N5O2S
• 平均质量: 349.45112
• 单一同位素质量: 349.157246
• SMILES: n1(c(nnc1C)SCCNC(=O)Nc1c(OCC)cccc1)CC
• Canonical SMILES: CCOc1ccccc1NC(=O)NCCSc1nnc(n1CC)C
• InChI: InChI=1S/C16H23N5O2S/c1-4-21-12(3)19-20-16(21)24-11-10-17-15(22)18-13-8-6-7-9-14(13)23-5-2/h6-9H,4-5,10-11H2,1-3H3,(H2,17,18,22)
• InChIKey: NMEJTVGSHFVXGR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.992214
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7789005
• LogD (pH = 7.4): 1.7793368
• Log P: 1.779353
• 摩尔折射率: 99.4876 cm^3
• 极化性: 36.53389 Å^3
• 极化表面积: 81.07 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.84
• LOG S: -4.17
• 极化表面积: 81.07 Å^2
• 可自由旋转的化学键: 8