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

• ChemBase编号: 632236
• 分子式: C22H24FN5O
• 平均质量: 393.4572632
• 单一同位素质量: 393.19648863
• SMILES: c1(n(cnn1)C)C(NCc1cn(c2c1cccc2)CCOc1c(F)cccc1)C
• Canonical SMILES: Fc1ccccc1OCCn1cc(c2c1cccc2)CNC(c1nncn1C)C
• InChI: InChI=1S/C22H24FN5O/c1-16(22-26-25-15-27(22)2)24-13-17-14-28(20-9-5-3-7-18(17)20)11-12-29-21-10-6-4-8-19(21)23/h3-10,14-16,24H,11-13H2,1-2H3
• InChIKey: DIQXPBDVNGEYMW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2771833
• LogD (pH = 7.4): 2.8571374
• Log P: 3.1519425
• 摩尔折射率: 112.559 cm^3
• 极化性: 43.388123 Å^3
• 极化表面积: 56.9 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: 4
• 质子供体: 1
• Log P: 1.91
• LOG S: -2.69
• 极化表面积: 56.9 Å^2
• 可自由旋转的化学键: 8