ethyl[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]{[2-(prop-2-en-1-yloxy)phenyl]methyl}amine

• ChemBase编号: 781952
• 分子式: C20H29N3O
• 平均质量: 327.46376
• 单一同位素质量: 327.23106256
• SMILES: c1(c(n(nc1)CCC)C)CN(Cc1c(OCC=C)cccc1)CC
• Canonical SMILES: C=CCOc1ccccc1CN(Cc1cnn(c1C)CCC)CC
• InChI: InChI=1S/C20H29N3O/c1-5-12-23-17(4)19(14-21-23)16-22(7-3)15-18-10-8-9-11-20(18)24-13-6-2/h6,8-11,14H,2,5,7,12-13,15-16H2,1,3-4H3
• InChIKey: RTUHGUJLDMPECX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]{[2-(prop-2-en-1-yloxy)phenyl]methyl}amine
• IUPAC传统名: ethyl[(5-methyl-1-propylpyrazol-4-yl)methyl]{[2-(prop-2-en-1-yloxy)phenyl]methyl}amine
• 别名: N-[2-(allyloxy)benzyl]-N-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0109303
• LogD (pH = 7.4): 3.6775236
• Log P: 4.076254
• 摩尔折射率: 112.9135 cm^3
• 极化性: 38.80797 Å^3
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.36
• LOG S: -4.3
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 10