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

• ChemBase编号: 746800
• 分子式: C13H14N8O2
• 平均质量: 314.30266
• 单一同位素质量: 314.12397173
• SMILES: n1c(noc1CNC(=O)Nc1ncn(n1)CC)c1ncccc1
• Canonical SMILES: CCn1cnc(n1)NC(=O)NCc1onc(n1)c1ccccn1
• InChI: InChI=1S/C13H14N8O2/c1-2-21-8-16-12(19-21)18-13(22)15-7-10-17-11(20-23-10)9-5-3-4-6-14-9/h3-6,8H,2,7H2,1H3,(H2,15,18,19,22)
• InChIKey: LPHINJYDYCAHHQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.669726
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.0935416
• LogD (pH = 7.4): 1.0935194
• Log P: 1.093542
• 摩尔折射率: 104.7044 cm^3
• 极化性: 30.085125 Å^3
• 极化表面积: 123.65 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: 7
• 质子供体: 2
• Log P: 0.27
• LOG S: -3.04
• 极化表面积: 123.65 Å^2
• 可自由旋转的化学键: 5