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

• ChemBase编号: 837785
• 分子式: C17H25N3
• 平均质量: 271.4005
• 单一同位素质量: 271.20484782
• SMILES: c1(cn(nc1)C)CN(Cc1cc(c(cc1C)C)C)CC
• Canonical SMILES: CCN(Cc1cc(C)c(cc1C)C)Cc1cnn(c1)C
• InChI: InChI=1S/C17H25N3/c1-6-20(11-16-9-18-19(5)10-16)12-17-8-14(3)13(2)7-15(17)4/h7-10H,6,11-12H2,1-5H3
• InChIKey: MWMLYOUVQYPASB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl[(1-methyl-1H-pyrazol-4-yl)methyl][(2,4,5-trimethylphenyl)methyl]amine
• IUPAC传统名: ethyl[(1-methylpyrazol-4-yl)methyl][(2,4,5-trimethylphenyl)methyl]amine
• 别名: N-[(1-methyl-1H-pyrazol-4-yl)methyl]-N-(2,4,5-trimethylbenzyl)ethanamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.1525043
• LogD (pH = 7.4): 2.9148798
• Log P: 3.964048
• 摩尔折射率: 97.9889 cm^3
• 极化性: 32.703987 Å^3
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.79
• LOG S: -3.4
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 5