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

• ChemBase编号: 55810
• 分子式: C10H14ClN5O
• 平均质量: 255.70406
• 单一同位素质量: 255.08868777
• SMILES: C1CNCc2c1n(nc2c1onc(n1)C)C.Cl
• Canonical SMILES: Cc1noc(n1)c1nn(c2c1CNCC2)C.Cl
• InChI: InChI=1S/C10H13N5O.ClH/c1-6-12-10(16-14-6)9-7-5-11-4-3-8(7)15(2)13-9;/h11H,3-5H2,1-2H3;1H
• InChIKey: ODEUMZSCIUCJAM-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD19103450
• PubChem SID: 162060573
• PubChem CID: 56773780

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.8318908
• LogD (pH = 7.4): -1.3335979
• Log P: 0.31711495
• 摩尔折射率: 81.477 cm^3
• 极化性: 22.336067 Å^3
• 极化表面积: 68.77 Å^2
• 可自由旋转的化学键: 1
• 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