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

• ChemBase编号: 50069
• 分子式: C13H21ClN4O2
• 平均质量: 300.78444
• 单一同位素质量: 300.13530361
• SMILES: c1(c2c([nH]n1)CCNC2)C(=O)NCC1CCOCC1.Cl
• Canonical SMILES: O=C(c1n[nH]c2c1CNCC2)NCC1CCOCC1.Cl
• InChI: InChI=1S/C13H20N4O2.ClH/c18-13(15-7-9-2-5-19-6-3-9)12-10-8-14-4-1-11(10)16-17-12;/h9,14H,1-8H2,(H,15,18)(H,16,17);1H
• InChIKey: WEYLZQWOYHUASO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(oxan-4-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide hydrochloride
• IUPAC传统名: N-(oxan-4-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide hydrochloride
• 别名: N-(Tetrahydro-2H-pyran-4-ylmethyl)-4,5,6,7-tetra-hydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide HCl

登记号

• MDL号: MFCD13562875
• PubChem SID: 162054832
• PubChem CID: 56832277

理论计算性质

• Acid pKa: 11.875243
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -3.2561848
• LogD (pH = 7.4): -1.5479782
• Log P: -0.5510797
• 摩尔折射率: 73.1875 cm^3
• 极化性: 27.26718 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