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

• ChemBase编号: 310450
• 分子式: C8H15N3
• 平均质量: 153.2248
• 单一同位素质量: 153.1265975
• SMILES: c1(c([nH]nc1C)C)C(NC)C
• Canonical SMILES: CNC(c1c(C)n[nH]c1C)C
• InChI: InChI=1S/C8H15N3/c1-5(9-4)8-6(2)10-11-7(8)3/h5,9H,1-4H3,(H,10,11)
• InChIKey: VWOMTZAEIFHESG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl](methyl)amine
• IUPAC传统名: [1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl](methyl)amine
• 别名: 1-(3,5-dimethyl-1H-pyrazol-4-yl)-N-methylethanamine

登记号

• MDL号: MFCD08060070

理论计算性质

• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -2.5398347
• LogD (pH = 7.4): -1.2469361
• Log P: 0.58328515
• 摩尔折射率: 47.1534 cm^3
• 极化性: 17.706354 Å^3
• 极化表面积: 40.71 Å^2