N-(1-ethyl-3-methyl-1H-pyrazol-4-yl)morpholine-2-carboxamide dihydrochloride

• ChemBase编号: 38259
• 分子式: C11H20Cl2N4O2
• 平均质量: 311.2081
• 单一同位素质量: 310.09633126
• SMILES: c1(c(nn(c1)CC)C)NC(=O)C1OCCNC1.Cl.Cl
• Canonical SMILES: CCn1cc(c(n1)C)NC(=O)C1OCCNC1.Cl.Cl
• InChI: InChI=1S/C11H18N4O2.2ClH/c1-3-15-7-9(8(2)14-15)13-11(16)10-6-12-4-5-17-10;;/h7,10,12H,3-6H2,1-2H3,(H,13,16);2*1H
• InChIKey: LFVKKGRSHUKUNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-ethyl-3-methyl-1H-pyrazol-4-yl)morpholine-2-carboxamide dihydrochloride
• IUPAC传统名: N-(1-ethyl-3-methylpyrazol-4-yl)morpholine-2-carboxamide dihydrochloride
• 别名: Morpholine-2-carboxylic acid (1-ethyl-3-methyl-1H-pyrazol-4-yl)-amide dihydrochloride

登记号

• MDL号: MFCD12028527
• PubChem SID: 161001566
• PubChem CID: 46737135

理论计算性质

• Acid pKa: 10.930595
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.5644834
• LogD (pH = 7.4): -0.8680504
• Log P: -0.37109923
• 摩尔折射率: 76.1186 cm^3
• 极化性: 24.434193 Å^3
• 极化表面积: 68.18 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