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

• ChemBase编号: 49629
• 分子式: C11H19ClN4O2
• 平均质量: 274.74716
• 单一同位素质量: 274.11965355
• SMILES: c1(c2c([nH]n1)CCNC2)C(=O)NC(CO)(C)C.Cl
• Canonical SMILES: OCC(NC(=O)c1n[nH]c2c1CNCC2)(C)C.Cl
• InChI: InChI=1S/C11H18N4O2.ClH/c1-11(2,6-16)13-10(17)9-7-5-12-4-3-8(7)14-15-9;/h12,16H,3-6H2,1-2H3,(H,13,17)(H,14,15);1H
• InChIKey: BQIVQJQNFBJNBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-hydroxy-2-methylpropan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide hydrochloride
• IUPAC传统名: N-(1-hydroxy-2-methylpropan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide hydrochloride
• 别名: N-(2-Hydroxy-1,1-dimethylethyl)-4,5,6,7-tetra-hydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide HCl

登记号

• MDL号: MFCD13562589
• PubChem SID: 162054392
• PubChem CID: 56832122

理论计算性质

• Acid pKa: 11.86591
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -3.6708302
• LogD (pH = 7.4): -1.9625996
• Log P: -0.96581686
• 摩尔折射率: 65.2433 cm^3
• 极化性: 24.249432 Å^3
• 极化表面积: 90.04 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