N-[(4-ethylphenyl)methyl]-5-(3-fluorophenyl)-N-methyl-1,2,4-triazin-3-amine

• ChemBase编号: 470892
• 分子式: C19H19FN4
• 平均质量: 322.3793632
• 单一同位素质量: 322.15937485
• SMILES: c1(nc(c2cc(F)ccc2)cnn1)N(Cc1ccc(cc1)CC)C
• Canonical SMILES: CCc1ccc(cc1)CN(c1nncc(n1)c1cccc(c1)F)C
• InChI: InChI=1S/C19H19FN4/c1-3-14-7-9-15(10-8-14)13-24(2)19-22-18(12-21-23-19)16-5-4-6-17(20)11-16/h4-12H,3,13H2,1-2H3
• InChIKey: XSOFGMIHFOIDJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-ethylphenyl)methyl]-5-(3-fluorophenyl)-N-methyl-1,2,4-triazin-3-amine
• IUPAC传统名: N-[(4-ethylphenyl)methyl]-5-(3-fluorophenyl)-N-methyl-1,2,4-triazin-3-amine
• 别名: N-(4-ethylbenzyl)-5-(3-fluorophenyl)-N-methyl-1,2,4-triazin-3-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.7149596
• LogD (pH = 7.4): 4.7150354
• Log P: 4.7150364
• 摩尔折射率: 96.1956 cm^3
• 极化性: 36.2864 Å^3
• 极化表面积: 41.91 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: 3
• 质子供体: 0
• Log P: 4.86
• LOG S: -5.18
• 极化表面积: 41.91 Å^2
• 可自由旋转的化学键: 4