[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]({1-[(2-fluorophenyl)methyl]-2-methyl-1H-indol-3-yl}methyl)amine

• ChemBase编号: 403479
• 分子式: C23H26FN5
• 平均质量: 391.4844432
• 单一同位素质量: 391.21722408
• SMILES: n1(c(c(c2c1cccc2)CNCCc1n(cnn1)CC)C)Cc1c(F)cccc1
• Canonical SMILES: CCn1cnnc1CCNCc1c(C)n(c2c1cccc2)Cc1ccccc1F
• InChI: InChI=1S/C23H26FN5/c1-3-28-16-26-27-23(28)12-13-25-14-20-17(2)29(22-11-7-5-9-19(20)22)15-18-8-4-6-10-21(18)24/h4-11,16,25H,3,12-15H2,1-2H3
• InChIKey: GQYCIDBXEHSOPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]({1-[(2-fluorophenyl)methyl]-2-methyl-1H-indol-3-yl}methyl)amine
• IUPAC传统名: [2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]({1-[(2-fluorophenyl)methyl]-2-methylindol-3-yl}methyl)amine
• 别名: 2-(4-ethyl-4H-1,2,4-triazol-3-yl)-N-{[1-(2-fluorobenzyl)-2-methyl-1H-indol-3-yl]methyl}ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.26707658
• LogD (pH = 7.4): 1.2627535
• Log P: 3.4569838
• 摩尔折射率: 116.7232 cm^3
• 极化性: 44.408535 Å^3
• 极化表面积: 47.67 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: 3
• 质子供体: 1
• Log P: 3.35
• LOG S: -3.91
• 极化表面积: 47.67 Å^2
• 可自由旋转的化学键: 8