3-(5-ethyl-1-methyl-1H-1,2,4-triazol-3-yl)-1-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}urea

• ChemBase编号: 486511
• 分子式: C15H17N7O2
• 平均质量: 327.34118
• 单一同位素质量: 327.14437282
• SMILES: n1c(nn(c1CC)C)NC(=O)NCc1cc(no1)c1cnccc1
• Canonical SMILES: CCc1nc(nn1C)NC(=O)NCc1onc(c1)c1cccnc1
• InChI: InChI=1S/C15H17N7O2/c1-3-13-18-14(20-22(13)2)19-15(23)17-9-11-7-12(21-24-11)10-5-4-6-16-8-10/h4-8H,3,9H2,1-2H3,(H2,17,19,20,23)
• InChIKey: SHJIUEOLLKBUTD-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-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}urea
• IUPAC传统名: 3-(5-ethyl-1-methyl-1,2,4-triazol-3-yl)-1-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}urea
• 别名: N-(5-ethyl-1-methyl-1H-1,2,4-triazol-3-yl)-N'-{[3-(3-pyridinyl)-5-isoxazolyl]methyl}urea

理论计算性质

JChem

• Acid pKa: 11.679282
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1532212
• LogD (pH = 7.4): 1.1690087
• Log P: 1.1692367
• 摩尔折射率: 100.1249 cm^3
• 极化性: 33.307034 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: 1.04
• LOG S: -2.48
• 极化表面积: 110.76 Å^2
• 可自由旋转的化学键: 5