1-{1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}-N-phenylpiperidine-3-carboxamide hydrochloride

• ChemBase编号: 54991
• 分子式: C20H26ClN5O2
• 平均质量: 403.90574
• 单一同位素质量: 403.17750278
• SMILES: C1CNCc2c1n(nc2C(=O)N1CC(CCC1)C(=O)Nc1ccccc1)C.Cl
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)c1nn(c2c1CNCC2)C)Nc1ccccc1.Cl
• InChI: InChI=1S/C20H25N5O2.ClH/c1-24-17-9-10-21-12-16(17)18(23-24)20(27)25-11-5-6-14(13-25)19(26)22-15-7-3-2-4-8-15;/h2-4,7-8,14,21H,5-6,9-13H2,1H3,(H,22,26);1H
• InChIKey: FJDCASWWINTZRO-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-phenylpiperidine-3-carboxamide hydrochloride
• IUPAC传统名: 1-{1-methyl-4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}-N-phenylpiperidine-3-carboxamide hydrochloride
• 别名: 1-[(1-Methyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl)-carbonyl]-N-phenylpiperidine-3-carboxamide hydrochloride

登记号

• MDL号: MFCD12028318
• PubChem SID: 162059754
• PubChem CID: 71299302

理论计算性质

• Acid pKa: 13.979795
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.6580848
• LogD (pH = 7.4): 0.0524785
• Log P: 1.0378057
• 摩尔折射率: 116.5119 cm^3
• 极化性: 39.102562 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