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

• ChemBase编号: 738536
• 分子式: C17H20N6OS
• 平均质量: 356.4453
• 单一同位素质量: 356.14193029
• SMILES: n1c(nn(c1CC)C)NC(=O)NCCc1nc(cs1)c1ccccc1
• Canonical SMILES: CCc1nc(nn1C)NC(=O)NCCc1scc(n1)c1ccccc1
• InChI: InChI=1S/C17H20N6OS/c1-3-14-20-16(22-23(14)2)21-17(24)18-10-9-15-19-13(11-25-15)12-7-5-4-6-8-12/h4-8,11H,3,9-10H2,1-2H3,(H2,18,21,22,24)
• InChIKey: UGVCDZKPYRCYPJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.69066
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.071298
• LogD (pH = 7.4): 3.071313
• Log P: 3.0713346
• 摩尔折射率: 110.1971 cm^3
• 极化性: 37.801918 Å^3
• 极化表面积: 84.73 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: 3.29
• LOG S: -4.61
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 6