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

• ChemBase编号: 37818
• 分子式: C21H28ClN5O2
• 平均质量: 417.93232
• 单一同位素质量: 417.19315284
• SMILES: C1CNCc2c1n(nc2C(=O)N1CC(CCC1)C(=O)Nc1ccccc1C)C.Cl
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)c1nn(c2c1CNCC2)C)Nc1ccccc1C.Cl
• InChI: InChI=1S/C21H27N5O2.ClH/c1-14-6-3-4-8-17(14)23-20(27)15-7-5-11-26(13-15)21(28)19-16-12-22-10-9-18(16)25(2)24-19;/h3-4,6,8,15,22H,5,7,9-13H2,1-2H3,(H,23,27);1H
• InChIKey: CNIUZBLYHJRXOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}-N-(2-methylphenyl)piperidine-3-carboxamide hydrochloride
• IUPAC传统名: 1-{1-methyl-4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}-N-(2-methylphenyl)piperidine-3-carboxamide hydrochloride
• 别名: N-(2-Methylphenyl)-1-[(1-methyl-4,5,6,7-tetrahydro -1H-pyrazolo[4,3-c]pyridin-3-yl)carbonyl]piperidin

登记号

• MDL号: MFCD12028327
• PubChem SID: 161001125
• PubChem CID: 46737021

理论计算性质

• Acid pKa: 14.131063
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1446635
• LogD (pH = 7.4): 0.5658999
• Log P: 1.551227
• 摩尔折射率: 121.5531 cm^3
• 极化性: 40.8652 Å^3
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 3
• 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