5-methyl-3-(3-{pyrazolo[1,5-a]pyridin-7-yl}phenyl)-1,2,4-oxadiazole

• ChemBase编号: 657291
• 分子式: C16H12N4O
• 平均质量: 276.29268
• 单一同位素质量: 276.10111102
• SMILES: n12c(c3cc(c4nc(on4)C)ccc3)cccc1ccn2
• Canonical SMILES: Cc1onc(n1)c1cccc(c1)c1cccc2n1ncc2
• InChI: InChI=1S/C16H12N4O/c1-11-18-16(19-21-11)13-5-2-4-12(10-13)15-7-3-6-14-8-9-17-20(14)15/h2-10H,1H3
• InChIKey: SCDQJUJAGUEWIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-3-(3-{pyrazolo[1,5-a]pyridin-7-yl}phenyl)-1,2,4-oxadiazole
• IUPAC传统名: 5-methyl-3-(3-{pyrazolo[1,5-a]pyridin-7-yl}phenyl)-1,2,4-oxadiazole
• 别名: 7-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]pyrazolo[1,5-a]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5408716
• LogD (pH = 7.4): 3.5409634
• Log P: 3.5409646
• 摩尔折射率: 101.4595 cm^3
• 极化性: 32.07863 Å^3
• 极化表面积: 56.22 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: 0
• Log P: 3.5
• LOG S: -4.2
• 极化表面积: 56.22 Å^2
• 可自由旋转的化学键: 2