1-[2-(morpholin-4-yl)ethyl]-1H-pyrazole-4-carboxylic acid dihydrochloride

• ChemBase编号: 273739
• 分子式: C10H17Cl2N3O3
• 平均质量: 298.16628
• 单一同位素质量: 297.06469678
• SMILES: c1(cn(nc1)CCN1CCOCC1)C(=O)O.Cl.Cl
• Canonical SMILES: OC(=O)c1cnn(c1)CCN1CCOCC1.Cl.Cl
• InChI: InChI=1S/C10H15N3O3.2ClH/c14-10(15)9-7-11-13(8-9)2-1-12-3-5-16-6-4-12;;/h7-8H,1-6H2,(H,14,15);2*1H
• InChIKey: KDTBLJBNCLWHOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(morpholin-4-yl)ethyl]-1H-pyrazole-4-carboxylic acid dihydrochloride
• IUPAC传统名: 1-[2-(morpholin-4-yl)ethyl]pyrazole-4-carboxylic acid dihydrochloride
• 别名: 1-[2-(morpholin-4-yl)ethyl]-1H-pyrazole-4-carboxylic acid dihydrochloride

登记号

• MDL号: MFCD18785549
• PubChem SID: 164329649
• PubChem CID: 53523730

理论计算性质

• Acid pKa: 3.2076788
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.789418
• LogD (pH = 7.4): -3.3321998
• Log P: -2.7779455
• 摩尔折射率: 69.3112 cm^3
• 极化性: 22.009163 Å^3
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 179 - 181°C
• 疏水性(logP): -1.953

产品相关信息

• 纯度: 95%