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

• ChemBase编号: 49889
• 分子式: C14H17ClN4O
• 平均质量: 292.76398
• 单一同位素质量: 292.10908886
• SMILES: c1(c2c([nH]n1)CCNC2)C(=O)Nc1ccc(cc1)C.Cl
• Canonical SMILES: Cc1ccc(cc1)NC(=O)c1n[nH]c2c1CNCC2.Cl
• InChI: InChI=1S/C14H16N4O.ClH/c1-9-2-4-10(5-3-9)16-14(19)13-11-8-15-7-6-12(11)17-18-13;/h2-5,15H,6-8H2,1H3,(H,16,19)(H,17,18);1H
• InChIKey: SYBRAWYTMIIGLF-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD13562751
• PubChem SID: 162054652
• PubChem CID: 56832216

理论计算性质

• Acid pKa: 10.213857
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -1.1444311
• LogD (pH = 7.4): 0.56375587
• Log P: 1.4447758
• 摩尔折射率: 76.4936 cm^3
• 极化性: 27.759611 Å^3
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 2
• 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