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

• ChemBase编号: 444523
• 分子式: C16H18N6OS
• 平均质量: 342.41872
• 单一同位素质量: 342.12628023
• SMILES: n1c(nn(c1CC)C)NC(=O)NCc1nc(sc1)c1ccccc1
• Canonical SMILES: CCc1nc(nn1C)NC(=O)NCc1csc(n1)c1ccccc1
• InChI: InChI=1S/C16H18N6OS/c1-3-13-19-15(21-22(13)2)20-16(23)17-9-12-10-24-14(18-12)11-7-5-4-6-8-11/h4-8,10H,3,9H2,1-2H3,(H2,17,20,21,23)
• InChIKey: DGWDEGFUQIYANU-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-phenyl-1,3-thiazol-4-yl)methyl]urea
• IUPAC传统名: 3-(5-ethyl-1-methyl-1,2,4-triazol-3-yl)-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]urea
• 别名: N-(5-ethyl-1-methyl-1H-1,2,4-triazol-3-yl)-N'-[(2-phenyl-1,3-thiazol-4-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 11.680172
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.8342123
• LogD (pH = 7.4): 2.8342988
• Log P: 2.8343217
• 摩尔折射率: 115.9859 cm^3
• 极化性: 35.304844 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: 2.96
• LOG S: -4.22
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 5