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

• ChemBase编号: 55824
• 分子式: C12H16ClN5O
• 平均质量: 281.74134
• 单一同位素质量: 281.10433784
• SMILES: C1CNCc2c1n(nc2c1onc(n1)C1CC1)C.Cl
• Canonical SMILES: Cn1nc(c2c1CCNC2)c1onc(n1)C1CC1.Cl
• InChI: InChI=1S/C12H15N5O.ClH/c1-17-9-4-5-13-6-8(9)10(15-17)12-14-11(16-18-12)7-2-3-7;/h7,13H,2-6H2,1H3;1H
• InChIKey: SRKSLAGDXMXQKT-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD19103464
• PubChem SID: 162060587
• PubChem CID: 56773791

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1166904
• LogD (pH = 7.4): -0.61839247
• Log P: 1.032312
• 摩尔折射率: 88.8762 cm^3
• 极化性: 25.285387 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