1-methyl-3-{[(2-methylphenyl)methoxy]methyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine hydrochloride

• ChemBase编号: 55807
• 分子式: C16H22ClN3O
• 平均质量: 307.81838
• 单一同位素质量: 307.14514002
• SMILES: C1CNCc2c1n(nc2COCc1ccccc1C)C.Cl
• Canonical SMILES: Cc1ccccc1COCc1nn(c2c1CNCC2)C.Cl
• InChI: InChI=1S/C16H21N3O.ClH/c1-12-5-3-4-6-13(12)10-20-11-15-14-9-17-8-7-16(14)19(2)18-15;/h3-6,17H,7-11H2,1-2H3;1H
• InChIKey: JOFDQSXFPPUNCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-{[(2-methylphenyl)methoxy]methyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine hydrochloride
• IUPAC传统名: 1-methyl-3-{[(2-methylphenyl)methoxy]methyl}-4H,5H,6H,7H-pyrazolo[4,3-c]pyridine hydrochloride
• 别名: 1-Methyl-3-{[(2-methylbenzyl)oxy]methyl}-4,5,6,7-t etrahydro-1H-pyrazolo[4,3-c]pyridine hydrochloride

登记号

• MDL号: MFCD19103447
• PubChem SID: 162060570
• PubChem CID: 56773777

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.9915809
• LogD (pH = 7.4): 0.64231354
• Log P: 1.885786
• 摩尔折射率: 92.2056 cm^3
• 极化性: 30.863762 Å^3
• 极化表面积: 39.08 Å^2
• 可自由旋转的化学键: 4
• 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