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

• ChemBase编号: 474984
• 分子式: C15H17N7O3
• 平均质量: 343.34058
• 单一同位素质量: 343.13928744
• SMILES: c12n(cnn2)cccc1NC(=O)NCCc1nc(on1)C1OCCC1
• Canonical SMILES: O=C(Nc1cccn2c1nnc2)NCCc1noc(n1)C1CCCO1
• InChI: InChI=1S/C15H17N7O3/c23-15(18-10-3-1-7-22-9-17-20-13(10)22)16-6-5-12-19-14(25-21-12)11-4-2-8-24-11/h1,3,7,9,11H,2,4-6,8H2,(H2,16,18,23)
• InChIKey: ONKHZGJDZKTNKT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.090707
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.13938645
• LogD (pH = 7.4): -0.13927568
• Log P: -0.13918774
• 摩尔折射率: 92.2082 cm^3
• 极化性: 32.4552 Å^3
• 极化表面积: 119.47 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: -0.89
• LOG S: -2.25
• 极化表面积: 119.47 Å^2
• 可自由旋转的化学键: 5