{1-[5-methyl-1-(naphthalen-1-yl)-1H-pyrazol-4-yl]ethyl}[(2,3,4-trimethoxyphenyl)methyl]amine

• ChemBase编号: 842237
• 分子式: C26H29N3O3
• 平均质量: 431.52676
• 单一同位素质量: 431.2208918
• SMILES: n1(c(c(cn1)C(NCc1c(c(c(cc1)OC)OC)OC)C)C)c1c2c(ccc1)cccc2
• Canonical SMILES: COc1c(CNC(c2cnn(c2C)c2cccc3c2cccc3)C)ccc(c1OC)OC
• InChI: InChI=1S/C26H29N3O3/c1-17(27-15-20-13-14-24(30-3)26(32-5)25(20)31-4)22-16-28-29(18(22)2)23-12-8-10-19-9-6-7-11-21(19)23/h6-14,16-17,27H,15H2,1-5H3
• InChIKey: DYIJWMHLSHPQJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[5-methyl-1-(naphthalen-1-yl)-1H-pyrazol-4-yl]ethyl}[(2,3,4-trimethoxyphenyl)methyl]amine
• IUPAC传统名: {1-[5-methyl-1-(naphthalen-1-yl)pyrazol-4-yl]ethyl}[(2,3,4-trimethoxyphenyl)methyl]amine
• 别名: 1-[5-methyl-1-(1-naphthyl)-1H-pyrazol-4-yl]-N-(2,3,4-trimethoxybenzyl)ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1144962
• LogD (pH = 7.4): 3.8413515
• Log P: 4.4744854
• 摩尔折射率: 127.6886 cm^3
• 极化性: 50.920124 Å^3
• 极化表面积: 57.54 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: 6
• 质子供体: 1
• Log P: 3.72
• LOG S: -5.65
• 极化表面积: 57.54 Å^2
• 可自由旋转的化学键: 5