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

• ChemBase编号: 536233
• 分子式: C16H20N6OS
• 平均质量: 344.4346
• 单一同位素质量: 344.14193029
• SMILES: c1(ncnn1C)C(NC(=O)Nc1cc2ncsc2cc1)CC(C)C
• Canonical SMILES: CC(CC(c1ncnn1C)NC(=O)Nc1ccc2c(c1)ncs2)C
• InChI: InChI=1S/C16H20N6OS/c1-10(2)6-13(15-17-8-19-22(15)3)21-16(23)20-11-4-5-14-12(7-11)18-9-24-14/h4-5,7-10,13H,6H2,1-3H3,(H2,20,21,23)
• InChIKey: RTAQQHQXHSECEJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.9833975
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.6029842
• LogD (pH = 7.4): 2.6031637
• Log P: 2.603167
• 摩尔折射率: 105.7497 cm^3
• 极化性: 36.29072 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: 1.97
• LOG S: -3.39
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 5