{[3-(2-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl}(methyl)(quinoxalin-2-ylmethyl)amine

• ChemBase编号: 434732
• 分子式: C21H20FN5
• 平均质量: 361.4154032
• 单一同位素质量: 361.17027389
• SMILES: c1(c(nn(c1)C)c1c(F)cccc1)CN(Cc1nc2c(nc1)cccc2)C
• Canonical SMILES: CN(Cc1cn(nc1c1ccccc1F)C)Cc1cnc2c(n1)cccc2
• InChI: InChI=1S/C21H20FN5/c1-26(14-16-11-23-19-9-5-6-10-20(19)24-16)12-15-13-27(2)25-21(15)17-7-3-4-8-18(17)22/h3-11,13H,12,14H2,1-2H3
• InChIKey: ORQNXASZLBVAMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(2-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl}(methyl)(quinoxalin-2-ylmethyl)amine
• IUPAC传统名: {[3-(2-fluorophenyl)-1-methylpyrazol-4-yl]methyl}(methyl)(quinoxalin-2-ylmethyl)amine
• 别名: 1-[3-(2-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]-N-methyl-N-(2-quinoxalinylmethyl)methanamine

理论计算性质

Provided by Chembridge

• LOG S: -3.64
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0
• Log P: 3.29

JChem

• 摩尔折射率: 113.9675 cm^3
• 极化性: 41.90766 Å^3
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0785944
• LogD (pH = 7.4): 3.4851305
• Log P: 3.6500578