N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]morpholine-2-carboxamide dihydrochloride

• ChemBase编号: 61987
• 分子式: C12H22Cl2N4O2
• 平均质量: 325.23468
• 单一同位素质量: 324.11198132
• SMILES: n1[nH]c(c(c1C)CCNC(=O)C1OCCNC1)C.Cl.Cl
• Canonical SMILES: O=C(C1OCCNC1)NCCc1c(C)n[nH]c1C.Cl.Cl
• InChI: InChI=1S/C12H20N4O2.2ClH/c1-8-10(9(2)16-15-8)3-4-14-12(17)11-7-13-5-6-18-11;;/h11,13H,3-7H2,1-2H3,(H,14,17)(H,15,16);2*1H
• InChIKey: QSBLNSORXZZXGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]morpholine-2-carboxamide dihydrochloride
• IUPAC传统名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]morpholine-2-carboxamide dihydrochloride
• 别名: Morpholine-2-carboxylic acid [2-(3,5-dimethyl-1H-pyrazol-4-yl)-ethyl]-amide dihydrochloride

登记号

• MDL号: MFCD21605769
• PubChem SID: 162027726
• PubChem CID: 71298535

理论计算性质

• Acid pKa: 14.820466
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.8535168
• LogD (pH = 7.4): -1.1536909
• Log P: -0.65645605
• 摩尔折射率: 69.1129 cm^3
• 极化性: 26.27697 Å^3
• 极化表面积: 79.04 Å^2
• 可自由旋转的化学键: 4
• 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