methyl[1-(trimethyl-1H-pyrazol-4-yl)ethyl]amine

• ChemBase编号: 310380
• 分子式: C9H17N3
• 平均质量: 167.25138
• 单一同位素质量: 167.14224756
• SMILES: c1(c(nn(c1C)C)C)C(NC)C
• Canonical SMILES: CNC(c1c(C)nn(c1C)C)C
• InChI: InChI=1S/C9H17N3/c1-6(10-4)9-7(2)11-12(5)8(9)3/h6,10H,1-5H3
• InChIKey: XFCLJDYNDBQSHW-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 1007501-25-8
• MDL号: MFCD08060064

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -2.4131382
• LogD (pH = 7.4): -1.1121143
• Log P: 0.7069612
• 摩尔折射率: 62.3694 cm^3
• 极化性: 19.468197 Å^3
• 极化表面积: 29.85 Å^2