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

• ChemBase编号: 413045
• 分子式: C11H16N6OS
• 平均质量: 280.34934
• 单一同位素质量: 280.11063016
• SMILES: n1c(nn(c1CC)C)NC(=O)NCCc1ncsc1
• Canonical SMILES: CCc1nc(nn1C)NC(=O)NCCc1cscn1
• InChI: InChI=1S/C11H16N6OS/c1-3-9-14-10(16-17(9)2)15-11(18)12-5-4-8-6-19-7-13-8/h6-7H,3-5H2,1-2H3,(H2,12,15,16,18)
• InChIKey: MXRFLQJWEWVHHC-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-(1,3-thiazol-4-yl)ethyl]urea
• IUPAC传统名: 3-(5-ethyl-1-methyl-1,2,4-triazol-3-yl)-1-[2-(1,3-thiazol-4-yl)ethyl]urea
• 别名: N-(5-ethyl-1-methyl-1H-1,2,4-triazol-3-yl)-N'-[2-(1,3-thiazol-4-yl)ethyl]urea

理论计算性质

JChem

• Acid pKa: 11.690706
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0462747
• LogD (pH = 7.4): 1.0465394
• Log P: 1.0465642
• 摩尔折射率: 85.5837 cm^3
• 极化性: 26.960337 Å^3
• 极化表面积: 84.73 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: 1.19
• LOG S: -2.26
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 5