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

• ChemBase编号: 610416
• 分子式: C23H29N3O2
• 平均质量: 379.49526
• 单一同位素质量: 379.22597718
• SMILES: n1(c(c(cn1)C(NCc1cc(c(cc1)OC)COCC)C)C)c1ccccc1
• Canonical SMILES: CCOCc1cc(CNC(c2cnn(c2C)c2ccccc2)C)ccc1OC
• InChI: InChI=1S/C23H29N3O2/c1-5-28-16-20-13-19(11-12-23(20)27-4)14-24-17(2)22-15-25-26(18(22)3)21-9-7-6-8-10-21/h6-13,15,17,24H,5,14,16H2,1-4H3
• InChIKey: MYBDMOVKFLYFMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(ethoxymethyl)-4-methoxyphenyl]methyl}[1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)ethyl]amine
• IUPAC传统名: {[3-(ethoxymethyl)-4-methoxyphenyl]methyl}[1-(5-methyl-1-phenylpyrazol-4-yl)ethyl]amine
• 别名: N-[3-(ethoxymethyl)-4-methoxybenzyl]-1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2236172
• LogD (pH = 7.4): 2.8948216
• Log P: 4.032936
• 摩尔折射率: 114.6277 cm^3
• 极化性: 44.56641 Å^3
• 极化表面积: 48.31 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.48
• LOG S: -5.52
• 极化表面积: 48.31 Å^2
• 可自由旋转的化学键: 6