5-{1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl}-3-phenyl-1,2,4-oxadiazole hydrochloride

• ChemBase编号: 55809
• 分子式: C15H16ClN5O
• 平均质量: 317.77344
• 单一同位素质量: 317.10433784
• SMILES: C1CNCc2c1n(nc2c1onc(n1)c1ccccc1)C.Cl
• Canonical SMILES: Cn1nc(c2c1CCNC2)c1onc(n1)c1ccccc1.Cl
• InChI: InChI=1S/C15H15N5O.ClH/c1-20-12-7-8-16-9-11(12)13(18-20)15-17-14(19-21-15)10-5-3-2-4-6-10;/h2-6,16H,7-9H2,1H3;1H
• InChIKey: CVIILMSRSAYXEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl}-3-phenyl-1,2,4-oxadiazole hydrochloride
• IUPAC传统名: 5-{1-methyl-4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl}-3-phenyl-1,2,4-oxadiazole hydrochloride
• 别名: 1-Methyl-3-(3-phenyl-1,2,4-oxadiazol-5-yl)-4,5,6,7 -tetrahydro-1H-pyrazolo[4,3-c]pyridine HCl

登记号

• MDL号: MFCD19103449
• PubChem SID: 162060572
• PubChem CID: 56773779

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9885199
• LogD (pH = 7.4): 0.50981736
• Log P: 2.1604545
• 摩尔折射率: 112.2637 cm^3
• 极化性: 30.824736 Å^3
• 极化表面积: 68.77 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false