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

• ChemBase编号: 672623
• 分子式: C15H18N8O2
• 平均质量: 342.35582
• 单一同位素质量: 342.15527186
• SMILES: n1c(onc1c1cnccc1)C(NC(=O)Nc1nnn(c1)C(C)C)C
• Canonical SMILES: O=C(NC(c1onc(n1)c1cccnc1)C)Nc1nnn(c1)C(C)C
• InChI: InChI=1S/C15H18N8O2/c1-9(2)23-8-12(20-22-23)18-15(24)17-10(3)14-19-13(21-25-14)11-5-4-6-16-7-11/h4-10H,1-3H3,(H2,17,18,24)
• InChIKey: DVZIEKCAAOGIPQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.899381
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.8473849
• LogD (pH = 7.4): 1.8529546
• Log P: 1.8531606
• 摩尔折射率: 113.5395 cm^3
• 极化性: 33.735992 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: 0.86
• LOG S: -2.43
• 极化表面积: 123.65 Å^2
• 可自由旋转的化学键: 5