[2-(2,6-dimethylphenoxy)ethyl](ethyl)[(3-methyl-1H-pyrazol-5-yl)methyl]amine

• ChemBase编号: 338405
• 分子式: C17H25N3O
• 平均质量: 287.3999
• 单一同位素质量: 287.19976244
• SMILES: c1([nH]nc(c1)C)CN(CCOc1c(cccc1C)C)CC
• Canonical SMILES: CCN(Cc1[nH]nc(c1)C)CCOc1c(C)cccc1C
• InChI: InChI=1S/C17H25N3O/c1-5-20(12-16-11-15(4)18-19-16)9-10-21-17-13(2)7-6-8-14(17)3/h6-8,11H,5,9-10,12H2,1-4H3,(H,18,19)
• InChIKey: RDRPKVLUVVMCCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(2,6-dimethylphenoxy)ethyl](ethyl)[(3-methyl-1H-pyrazol-5-yl)methyl]amine
• IUPAC传统名: [2-(2,6-dimethylphenoxy)ethyl](ethyl)[(5-methyl-2H-pyrazol-3-yl)methyl]amine
• 别名: 2-(2,6-dimethylphenoxy)-N-ethyl-N-[(3-methyl-1H-pyrazol-5-yl)methyl]ethanamine

理论计算性质

JChem

• Acid pKa: 14.609147
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0238408
• LogD (pH = 7.4): 2.754083
• Log P: 3.2978983
• 摩尔折射率: 88.1403 cm^3
• 极化性: 33.440517 Å^3
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.91
• LOG S: -3.63
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 7