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

• ChemBase编号: 55811
• 分子式: C15H15ClFN5O
• 平均质量: 335.7639032
• 单一同位素质量: 335.09491603
• SMILES: C1CNCc2c1n(nc2c1onc(n1)c1ccc(cc1)F)C.Cl
• Canonical SMILES: Fc1ccc(cc1)c1noc(n1)c1nn(c2c1CNCC2)C.Cl
• InChI: InChI=1S/C15H14FN5O.ClH/c1-21-12-6-7-17-8-11(12)13(19-21)15-18-14(20-22-15)9-2-4-10(16)5-3-9;/h2-5,17H,6-8H2,1H3;1H
• InChIKey: KVHAJBDZSYLSLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-fluorophenyl)-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-(4-fluorophenyl)-5-{1-methyl-4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl}-1,2,4-oxadiazole hydrochloride
• 别名: 3-[3-(4-Fluorophenyl)-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: MFCD19103451
• PubChem SID: 162060574
• PubChem CID: 56777516

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8415493
• LogD (pH = 7.4): 0.656788
• Log P: 2.3074253
• 摩尔折射率: 112.4801 cm^3
• 极化性: 30.496778 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