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

• ChemBase编号: 124303
• 分子式: C15H21N3
• 平均质量: 243.34734
• 单一同位素质量: 243.17354769
• SMILES: c1(c(n(nc1C)C)C)CNCCc1ccccc1
• Canonical SMILES: Cc1nn(c(c1CNCCc1ccccc1)C)C
• InChI: InChI=1S/C15H21N3/c1-12-15(13(2)18(3)17-12)11-16-10-9-14-7-5-4-6-8-14/h4-8,16H,9-11H2,1-3H3
• InChIKey: FZYWSJYZWJKYPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-phenylethyl)[(trimethyl-1H-pyrazol-4-yl)methyl]amine
• IUPAC传统名: (2-phenylethyl)[(trimethylpyrazol-4-yl)methyl]amine
• 别名: 2-phenyl-N-((1,3,5-trimethyl-1H-pyrazol-4-yl)methyl)ethanamine

登记号

• PubChem SID: 162218656
• PubChem CID: 28615606

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.8510722
• LogD (pH = 7.4): 0.33209676
• Log P: 2.3035204
• 摩尔折射率: 87.3182 cm^3
• 极化性: 29.010748 Å^3
• 极化表面积: 29.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true