6-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one

• ChemBase编号: 512426
• 分子式: C13H14N4O2
• 平均质量: 258.27586
• 单一同位素质量: 258.11167571
• SMILES: N1(C(=O)c2c(C1)nccc2)C(c1nc(no1)CC)C
• Canonical SMILES: CCc1noc(n1)C(N1Cc2c(C1=O)cccn2)C
• InChI: InChI=1S/C13H14N4O2/c1-3-11-15-12(19-16-11)8(2)17-7-10-9(13(17)18)5-4-6-14-10/h4-6,8H,3,7H2,1-2H3
• InChIKey: PCWWTUZZHRMNOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one
• IUPAC传统名: 6-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]-7H-pyrrolo[3,4-b]pyridin-5-one
• 别名: 6-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-5-one

理论计算性质

JChem

• LogD (pH = 7.4): 1.3030989
• Log P: 1.3031064
• 摩尔折射率: 69.1062 cm^3
• 极化性: 25.424519 Å^3
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 13.943183
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3025223

Provided by Chembridge

• Log P: 0.05
• LOG S: -2.44
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 0