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

• ChemBase编号: 54990
• 分子式: C18H30ClN5O2
• 平均质量: 383.9161
• 单一同位素质量: 383.20880291
• SMILES: C1CNCc2c1n(nc2C(=O)N1CC(CCC1)C(=O)N(CC)CC)C.Cl
• Canonical SMILES: CCN(C(=O)C1CCCN(C1)C(=O)c1nn(c2c1CNCC2)C)CC.Cl
• InChI: InChI=1S/C18H29N5O2.ClH/c1-4-22(5-2)17(24)13-7-6-10-23(12-13)18(25)16-14-11-19-9-8-15(14)21(3)20-16;/h13,19H,4-12H2,1-3H3;1H
• InChIKey: NTSZMQMRFMRGTP-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD12028317
• PubChem SID: 162059753
• PubChem CID: 71299301

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.7383618
• LogD (pH = 7.4): -1.0277979
• Log P: -0.04247085
• 摩尔折射率: 109.3474 cm^3
• 极化性: 36.898335 Å^3
• 极化表面积: 70.47 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