N-(oxolan-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide hydrochloride

• ChemBase编号: 49733
• 分子式: C12H19ClN4O2
• 平均质量: 286.75786
• 单一同位素质量: 286.11965355
• SMILES: c1(c2c([nH]n1)CCNC2)C(=O)NCC1OCCC1.Cl
• Canonical SMILES: O=C(c1n[nH]c2c1CNCC2)NCC1CCCO1.Cl
• InChI: InChI=1S/C12H18N4O2.ClH/c17-12(14-6-8-2-1-5-18-8)11-9-7-13-4-3-10(9)15-16-11;/h8,13H,1-7H2,(H,14,17)(H,15,16);1H
• InChIKey: HZIWPJVACBUMCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(oxolan-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide hydrochloride
• IUPAC传统名: N-(oxolan-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide hydrochloride
• 别名: N-(Tetrahydro-2-furanylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide hydrochloride

登记号

• MDL号: MFCD13562644
• PubChem SID: 162054496
• PubChem CID: 56832146

理论计算性质

• Acid pKa: 11.872698
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -3.2593656
• LogD (pH = 7.4): -1.5511545
• Log P: -0.5542775
• 摩尔折射率: 68.1487 cm^3
• 极化性: 25.435303 Å^3
• 极化表面积: 79.04 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