3-(piperidin-3-yl)-1H-pyrazole-5-carboxamide hydrochloride

• ChemBase编号: 62799
• 分子式: C9H15ClN4O
• 平均质量: 230.6946
• 单一同位素质量: 230.0934388
• SMILES: c1(cc(n[nH]1)C1CNCCC1)C(=O)N.Cl
• Canonical SMILES: NC(=O)c1[nH]nc(c1)C1CCCNC1.Cl
• InChI: InChI=1S/C9H14N4O.ClH/c10-9(14)8-4-7(12-13-8)6-2-1-3-11-5-6;/h4,6,11H,1-3,5H2,(H2,10,14)(H,12,13);1H
• InChIKey: JULDLKARSWNDRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(piperidin-3-yl)-1H-pyrazole-5-carboxamide hydrochloride; 5-(piperidin-3-yl)-1H-pyrazole-3-carboxamide hydrochloride
• IUPAC传统名: 5-(piperidin-3-yl)-2H-pyrazole-3-carboxamide hydrochloride; 5-(piperidin-3-yl)-1H-pyrazole-3-carboxamide hydrochloride
• 别名: 5-Piperidin-3-yl-2H-pyrazole-3-carboxylic acid amide hydrochloride; 5-(piperidin-3-yl)-1H-pyrazole-3-carboxamide hydrochloride

登记号

• MDL号: MFCD21606077
• PubChem SID: 162028538
• PubChem CID: 71298811

理论计算性质

• Acid pKa: 12.108528
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -3.7004762
• LogD (pH = 7.4): -2.8139353
• Log P: -0.49741054
• 摩尔折射率: 53.7285 cm^3
• 极化性: 19.931314 Å^3
• 极化表面积: 83.8 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): -0.359

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 95%