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

• ChemBase编号: 54993
• 分子式: C17H26ClN5O2
• 平均质量: 367.87364
• 单一同位素质量: 367.17750278
• SMILES: C1CNCc2c1n(nc2C(=O)N1CC(CCC1)C(=O)NC1CC1)C.Cl
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)c1nn(c2c1CNCC2)C)NC1CC1.Cl
• InChI: InChI=1S/C17H25N5O2.ClH/c1-21-14-6-7-18-9-13(14)15(20-21)17(24)22-8-2-3-11(10-22)16(23)19-12-4-5-12;/h11-12,18H,2-10H2,1H3,(H,19,23);1H
• InChIKey: MNZOPTKGTQCTKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-{1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}piperidine-3-carboxamide hydrochloride
• IUPAC传统名: N-cyclopropyl-1-{1-methyl-4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}piperidine-3-carboxamide hydrochloride
• 别名: N-Cyclopropyl-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: MFCD12028324
• PubChem SID: 162059756
• PubChem CID: 71299304

理论计算性质

• Acid pKa: 15.203086
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.2100892
• LogD (pH = 7.4): -1.4995253
• Log P: -0.5141983
• 摩尔折射率: 102.1647 cm^3
• 极化性: 34.344715 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