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

• ChemBase编号: 817036
• 分子式: C22H25N3O
• 平均质量: 347.4534
• 单一同位素质量: 347.19976244
• SMILES: n1(c(c(cn1)C(NCc1c(OCC=C)cccc1)C)C)c1ccccc1
• Canonical SMILES: C=CCOc1ccccc1CNC(c1cnn(c1C)c1ccccc1)C
• InChI: InChI=1S/C22H25N3O/c1-4-14-26-22-13-9-8-10-19(22)15-23-17(2)21-16-24-25(18(21)3)20-11-6-5-7-12-20/h4-13,16-17,23H,1,14-15H2,2-3H3
• InChIKey: ZIJVEEFPDSXWIJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.021833
• LogD (pH = 7.4): 3.7560215
• Log P: 4.531601
• 摩尔折射率: 107.4747 cm^3
• 极化性: 41.835697 Å^3
• 极化表面积: 39.08 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.94
• LOG S: -5.0
• 极化表面积: 39.08 Å^2
• 可自由旋转的化学键: 8