{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}(methyl)(quinoxalin-5-ylmethyl)amine

• ChemBase编号: 610980
• 分子式: C20H18FN5
• 平均质量: 347.3888232
• 单一同位素质量: 347.15462382
• SMILES: n1(ncc(c1)CN(Cc1c2nccnc2ccc1)C)c1ccc(cc1)F
• Canonical SMILES: CN(Cc1cccc2c1nccn2)Cc1cnn(c1)c1ccc(cc1)F
• InChI: InChI=1S/C20H18FN5/c1-25(14-16-3-2-4-19-20(16)23-10-9-22-19)12-15-11-24-26(13-15)18-7-5-17(21)6-8-18/h2-11,13H,12,14H2,1H3
• InChIKey: FNOSVKFGJCBHOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}(methyl)(quinoxalin-5-ylmethyl)amine
• IUPAC传统名: {[1-(4-fluorophenyl)pyrazol-4-yl]methyl}(methyl)(quinoxalin-5-ylmethyl)amine
• 别名: 1-[1-(4-fluorophenyl)-1H-pyrazol-4-yl]-N-methyl-N-(5-quinoxalinylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7641513
• LogD (pH = 7.4): 2.5235033
• Log P: 3.1934688
• 摩尔折射率: 99.1838 cm^3
• 极化性: 39.438667 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: 4
• 质子供体: 0
• Log P: 2.88
• LOG S: -3.19
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 5