methyl[(5-methyl-1H-pyrazol-4-yl)methyl]amine

• ChemBase编号: 309432
• 分子式: C6H11N3
• 平均质量: 125.17164
• 单一同位素质量: 125.09529737
• SMILES: c1(c([nH]nc1)C)CNC
• Canonical SMILES: CNCc1cn[nH]c1C
• InChI: InChI=1S/C6H11N3/c1-5-6(3-7-2)4-8-9-5/h4,7H,3H2,1-2H3,(H,8,9)
• InChIKey: TYHVEYPFKAWYRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(5-methyl-1H-pyrazol-4-yl)methyl]amine
• IUPAC传统名: methyl[(3-methyl-2H-pyrazol-4-yl)methyl]amine
• 别名: N-methyl-1-(5-methyl-1H-pyrazol-4-yl)methanamine

登记号

• MDL号: MFCD20502400

理论计算性质

• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -3.0588193
• LogD (pH = 7.4): -1.6926781
• Log P: 0.03533996
• 摩尔折射率: 38.1431 cm^3
• 极化性: 14.102018 Å^3
• 极化表面积: 40.71 Å^2