3-{1-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]ethyl}-1-{[1,2,4]triazolo[4,3-a]pyridin-8-yl}urea

• ChemBase编号: 687411
• 分子式: C15H19N7O2
• 平均质量: 329.35706
• 单一同位素质量: 329.16002288
• SMILES: c12n(cnn2)cccc1NC(=O)NC(c1nc(no1)CC(C)C)C
• Canonical SMILES: CC(Cc1noc(n1)C(NC(=O)Nc1cccn2c1nnc2)C)C
• InChI: InChI=1S/C15H19N7O2/c1-9(2)7-12-19-14(24-21-12)10(3)17-15(23)18-11-5-4-6-22-8-16-20-13(11)22/h4-6,8-10H,7H2,1-3H3,(H2,17,18,23)
• InChIKey: FUNOTOJPWZURBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]ethyl}-1-{[1,2,4]triazolo[4,3-a]pyridin-8-yl}urea
• IUPAC传统名: 3-{1-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]ethyl}-1-{[1,2,4]triazolo[4,3-a]pyridin-8-yl}urea
• 别名: N-[1-(3-isobutyl-1,2,4-oxadiazol-5-yl)ethyl]-N'-[1,2,4]triazolo[4,3-a]pyridin-8-ylurea

理论计算性质

JChem

• Acid pKa: 11.051296
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2512534
• LogD (pH = 7.4): 1.2513561
• Log P: 1.2514522
• 摩尔折射率: 92.0395 cm^3
• 极化性: 32.3477 Å^3
• 极化表面积: 110.24 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: 1.02
• LOG S: -2.47
• 极化表面积: 110.24 Å^2
• 可自由旋转的化学键: 5