{[3-(benzyloxy)phenyl]methyl}[1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)ethyl]amine

• ChemBase编号: 603589
• 分子式: C26H27N3O
• 平均质量: 397.51208
• 单一同位素质量: 397.2154125
• SMILES: n1(c(c(cn1)C(NCc1cc(OCc2ccccc2)ccc1)C)C)c1ccccc1
• Canonical SMILES: CC(c1cnn(c1C)c1ccccc1)NCc1cccc(c1)OCc1ccccc1
• InChI: InChI=1S/C26H27N3O/c1-20(26-18-28-29(21(26)2)24-13-7-4-8-14-24)27-17-23-12-9-15-25(16-23)30-19-22-10-5-3-6-11-22/h3-16,18,20,27H,17,19H2,1-2H3
• InChIKey: ALFHSBRLQQHFBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(benzyloxy)phenyl]methyl}[1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)ethyl]amine
• IUPAC传统名: {[3-(benzyloxy)phenyl]methyl}[1-(5-methyl-1-phenylpyrazol-4-yl)ethyl]amine
• 别名: N-[3-(benzyloxy)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): 2.7218378
• LogD (pH = 7.4): 4.395913
• Log P: 5.5248246
• 摩尔折射率: 122.9246 cm^3
• 极化性: 48.00818 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: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.94
• LOG S: -6.54
• 极化表面积: 39.08 Å^2
• 可自由旋转的化学键: 8