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

• ChemBase编号: 614557
• 分子式: C23H25FN4O3
• 平均质量: 424.4680032
• 单一同位素质量: 424.1910689
• SMILES: c1(c(c2cc(c(c(c2)OC)OC)OC)n[nH]c1)CN(Cc1[nH]c2c(c1)cc(cc2)F)C
• Canonical SMILES: COc1cc(cc(c1OC)OC)c1n[nH]cc1CN(Cc1cc2c([nH]1)ccc(c2)F)C
• InChI: InChI=1S/C23H25FN4O3/c1-28(13-18-8-14-7-17(24)5-6-19(14)26-18)12-16-11-25-27-22(16)15-9-20(29-2)23(31-4)21(10-15)30-3/h5-11,26H,12-13H2,1-4H3,(H,25,27)
• InChIKey: FGDZEMZVOBGQGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-fluoro-1H-indol-2-yl)methyl](methyl){[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-4-yl]methyl}amine
• IUPAC传统名: [(5-fluoro-1H-indol-2-yl)methyl](methyl){[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-4-yl]methyl}amine
• 别名: 1-(5-fluoro-1H-indol-2-yl)-N-methyl-N-{[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-4-yl]methyl}methanamine

理论计算性质

JChem

• Acid pKa: 14.4220495
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.90467274
• LogD (pH = 7.4): 2.6731594
• Log P: 3.6648266
• 摩尔折射率: 118.2349 cm^3
• 极化性: 47.131336 Å^3
• 极化表面积: 75.4 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: 5
• 质子供体: 2
• Log P: 3.21
• LOG S: -3.34
• 极化表面积: 75.4 Å^2
• 可自由旋转的化学键: 5