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

• ChemBase编号: 54994
• 分子式: C18H28ClN5O2
• 平均质量: 381.90022
• 单一同位素质量: 381.19315284
• SMILES: C1CNCc2c1n(nc2C(=O)N1CC(CCC1)C(=O)N1CCCC1)C.Cl
• Canonical SMILES: O=C(N1CCCC1)C1CCCN(C1)C(=O)c1nn(c2c1CNCC2)C.Cl
• InChI: InChI=1S/C18H27N5O2.ClH/c1-21-15-6-7-19-11-14(15)16(20-21)18(25)23-10-4-5-13(12-23)17(24)22-8-2-3-9-22;/h13,19H,2-12H2,1H3;1H
• InChIKey: KVIQCFQGMXZMFW-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}-3-(pyrrolidine-1-carbonyl)piperidine hydrochloride
• IUPAC传统名: 1-{1-methyl-4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}-3-(pyrrolidine-1-carbonyl)piperidine hydrochloride
• 别名: 1-Methyl-3-{[3-(pyrrolidin-1-ylcarbonyl)piperidin-1-yl]carbonyl}-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine hydrochloride

登记号

• MDL号: MFCD12028332
• PubChem SID: 162059757
• PubChem CID: 71299305

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.0461802
• LogD (pH = 7.4): -1.3356164
• Log P: -0.3502893
• 摩尔折射率: 107.3912 cm^3
• 极化性: 36.178734 Å^3
• 极化表面积: 70.47 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