[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl](methyl)amine dihydrochloride

• ChemBase编号: 91401
• 分子式: C8H17Cl2N3
• 平均质量: 226.14668
• 单一同位素质量: 225.07995292
• SMILES: [nH]1nc(C)c(c1C)CCNC.Cl.Cl
• Canonical SMILES: CNCCc1c(C)n[nH]c1C.Cl.Cl
• InChI: InChI=1S/C8H15N3.2ClH/c1-6-8(4-5-9-3)7(2)11-10-6;;/h9H,4-5H2,1-3H3,(H,10,11);2*1H
• InChIKey: FMCSRXYYMNSSMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl](methyl)amine dihydrochloride
• IUPAC传统名: [2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl](methyl)amine dihydrochloride
• 别名: 3,5-Dimethyl-4-[2-(methylamino)ethyl]-1H-pyrazole dihydrochloride; [2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]methylamine dihydrochloride

登记号

• MDL号: MFCD07366477
• PubChem SID: 162078100
• PubChem CID: 44119708

理论计算性质

• Acid pKa: 16.281504
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -2.7617517
• LogD (pH = 7.4): -2.0117946
• Log P: 0.45537132
• 摩尔折射率: 47.4896 cm^3
• 极化性: 17.630983 Å^3
• 极化表面积: 40.71 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