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

• ChemBase编号: 438197
• 分子式: C13H19N7O2
• 平均质量: 305.33566
• 单一同位素质量: 305.16002288
• SMILES: n1c(nn(c1CC)C)NC(=O)NCc1nc(on1)C1CCC1
• Canonical SMILES: CCc1nc(nn1C)NC(=O)NCc1noc(n1)C1CCC1
• InChI: InChI=1S/C13H19N7O2/c1-3-10-16-12(18-20(10)2)17-13(21)14-7-9-15-11(22-19-9)8-5-4-6-8/h8H,3-7H2,1-2H3,(H2,14,17,18,21)
• InChIKey: ZUJZPRPBRIRGES-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.677376
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.7693443
• LogD (pH = 7.4): 1.7693228
• Log P: 1.7693449
• 摩尔折射率: 92.7658 cm^3
• 极化性: 29.05411 Å^3
• 极化表面积: 110.76 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: 6
• 质子供体: 2
• Log P: 0.91
• LOG S: -2.21
• 极化表面积: 110.76 Å^2
• 可自由旋转的化学键: 5