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

• ChemBase编号: 611859
• 分子式: C12H18N6OS
• 平均质量: 294.37592
• 单一同位素质量: 294.12628023
• SMILES: n1c(nn(c1CC)C)NC(=O)NCc1nc(sc1)CC
• Canonical SMILES: CCc1scc(n1)CNC(=O)Nc1nn(c(n1)CC)C
• InChI: InChI=1S/C12H18N6OS/c1-4-9-15-11(17-18(9)3)16-12(19)13-6-8-7-20-10(5-2)14-8/h7H,4-6H2,1-3H3,(H2,13,16,17,19)
• InChIKey: GJFIMYUKJBSHSH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.680173
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6323802
• LogD (pH = 7.4): 1.6331208
• Log P: 1.6331521
• 摩尔折射率: 89.9519 cm^3
• 极化性: 28.707363 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: 1.89
• LOG S: -2.96
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 5