[(2-ethoxyphenyl)methyl](ethyl)[(3-methyl-1H-pyrazol-5-yl)methyl]amine

• ChemBase编号: 676094
• 分子式: C16H23N3O
• 平均质量: 273.37332
• 单一同位素质量: 273.18411237
• SMILES: c1([nH]nc(c1)C)CN(Cc1c(OCC)cccc1)CC
• Canonical SMILES: CCOc1ccccc1CN(Cc1[nH]nc(c1)C)CC
• InChI: InChI=1S/C16H23N3O/c1-4-19(12-15-10-13(3)17-18-15)11-14-8-6-7-9-16(14)20-5-2/h6-10H,4-5,11-12H2,1-3H3,(H,17,18)
• InChIKey: MNKUYTIMEOCMQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-ethoxyphenyl)methyl](ethyl)[(3-methyl-1H-pyrazol-5-yl)methyl]amine
• IUPAC传统名: [(2-ethoxyphenyl)methyl](ethyl)[(5-methyl-2H-pyrazol-3-yl)methyl]amine
• 别名: (2-ethoxybenzyl)ethyl[(3-methyl-1H-pyrazol-5-yl)methyl]amine

理论计算性质

JChem

• Acid pKa: 14.608914
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.98418206
• LogD (pH = 7.4): 2.3873951
• Log P: 2.5506155
• 摩尔折射率: 83.3301 cm^3
• 极化性: 31.746775 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: 3.09
• LOG S: -2.82
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 7