{[3-(2-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl}(methyl)(quinoxalin-6-ylmethyl)amine

• ChemBase编号: 714857
• 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(Cc1cc2nccnc2cc1)C
• Canonical SMILES: CN(Cc1cn(nc1c1ccccc1F)C)Cc1ccc2c(c1)nccn2
• InChI: InChI=1S/C21H20FN5/c1-26(12-15-7-8-19-20(11-15)24-10-9-23-19)13-16-14-27(2)25-21(16)17-5-3-4-6-18(17)22/h3-11,14H,12-13H2,1-2H3
• InChIKey: ZTIGBSZNJUQXST-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-6-ylmethyl)amine
• IUPAC传统名: {[3-(2-fluorophenyl)-1-methylpyrazol-4-yl]methyl}(methyl)(quinoxalin-6-ylmethyl)amine
• 别名: 1-[3-(2-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]-N-methyl-N-(6-quinoxalinylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7148667
• LogD (pH = 7.4): 2.4703863
• Log P: 3.5685859
• 摩尔折射率: 114.4897 cm^3
• 极化性: 41.906216 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.98
• LOG S: -3.49
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 5