[(4-ethylphenyl)methyl]({1-[1-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]ethyl})amine

• ChemBase编号: 677953
• 分子式: C22H27N3O
• 平均质量: 349.46928
• 单一同位素质量: 349.2154125
• SMILES: n1(c(c(cn1)C(NCc1ccc(cc1)CC)C)C)c1ccc(cc1)OC
• Canonical SMILES: CCc1ccc(cc1)CNC(c1cnn(c1C)c1ccc(cc1)OC)C
• InChI: InChI=1S/C22H27N3O/c1-5-18-6-8-19(9-7-18)14-23-16(2)22-15-24-25(17(22)3)20-10-12-21(26-4)13-11-20/h6-13,15-16,23H,5,14H2,1-4H3
• InChIKey: PCNOLOYBJADENA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-ethylphenyl)methyl]({1-[1-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]ethyl})amine
• IUPAC传统名: [(4-ethylphenyl)methyl]({1-[1-(4-methoxyphenyl)-5-methylpyrazol-4-yl]ethyl})amine
• 别名: (4-ethylbenzyl){1-[1-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8486613
• LogD (pH = 7.4): 3.4599674
• Log P: 4.7583413
• 摩尔折射率: 107.9542 cm^3
• 极化性: 41.985577 Å^3
• 极化表面积: 39.08 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: 4
• 质子供体: 1
• Log P: 4.52
• LOG S: -5.33
• 极化表面积: 39.08 Å^2
• 可自由旋转的化学键: 5