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

• ChemBase编号: 585247
• 分子式: C11H17N7OS
• 平均质量: 295.36398
• 单一同位素质量: 295.1215292
• SMILES: c1(nnn(c1)CC)NC(=O)NCc1n(c(nc1)SC)C
• Canonical SMILES: CSc1ncc(n1C)CNC(=O)Nc1nnn(c1)CC
• InChI: InChI=1S/C11H17N7OS/c1-4-18-7-9(15-16-18)14-10(19)12-5-8-6-13-11(20-3)17(8)2/h6-7H,4-5H2,1-3H3,(H2,12,14,19)
• InChIKey: OXOUTXQFWWUDDY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.912179
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0668006
• LogD (pH = 7.4): 1.1599971
• Log P: 1.1614839
• 摩尔折射率: 91.3907 cm^3
• 极化性: 29.038418 Å^3
• 极化表面积: 89.66 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: 4
• 质子供体: 2
• Log P: -0.33
• LOG S: -2.38
• 极化表面积: 89.66 Å^2
• 可自由旋转的化学键: 5