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

• ChemBase编号: 327982
• 分子式: C24H31N3O3
• 平均质量: 409.52124
• 单一同位素质量: 409.23654187
• SMILES: n1(c(c(cn1)C(NCc1cc(c(cc1)OC)COCC)C)C)c1ccc(cc1)OC
• Canonical SMILES: CCOCc1cc(CNC(c2cnn(c2C)c2ccc(cc2)OC)C)ccc1OC
• InChI: InChI=1S/C24H31N3O3/c1-6-30-16-20-13-19(7-12-24(20)29-5)14-25-17(2)23-15-26-27(18(23)3)21-8-10-22(28-4)11-9-21/h7-13,15,17,25H,6,14,16H2,1-5H3
• InChIKey: LOIDWKFZEGHYQF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.065947
• LogD (pH = 7.4): 2.7371519
• Log P: 3.875265
• 摩尔折射率: 121.0909 cm^3
• 极化性: 47.06169 Å^3
• 极化表面积: 57.54 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: 6
• 质子供体: 1
• Log P: 3.72
• LOG S: -5.37
• 极化表面积: 57.54 Å^2
• 可自由旋转的化学键: 6