5-methyl-3-(3-{1H-pyrrolo[2,3-b]pyridin-4-yl}phenyl)-1,2,4-oxadiazole

• ChemBase编号: 835589
• 分子式: C16H12N4O
• 平均质量: 276.29268
• 单一同位素质量: 276.10111102
• SMILES: n1c(noc1C)c1cc(c2c3c([nH]cc3)ncc2)ccc1
• Canonical SMILES: Cc1onc(n1)c1cccc(c1)c1ccnc2c1cc[nH]2
• InChI: InChI=1S/C16H12N4O/c1-10-19-15(20-21-10)12-4-2-3-11(9-12)13-5-7-17-16-14(13)6-8-18-16/h2-9H,1H3,(H,17,18)
• InChIKey: GGNLJRNHXCJTLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-3-(3-{1H-pyrrolo[2,3-b]pyridin-4-yl}phenyl)-1,2,4-oxadiazole
• IUPAC传统名: 5-methyl-3-(3-{1H-pyrrolo[2,3-b]pyridin-4-yl}phenyl)-1,2,4-oxadiazole
• 别名: 4-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine

理论计算性质

JChem

• Acid pKa: 15.203411
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2153866
• LogD (pH = 7.4): 3.2527645
• Log P: 3.2532656
• 摩尔折射率: 90.5443 cm^3
• 极化性: 32.111145 Å^3
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.75
• LOG S: -4.41
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 2