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

• ChemBase编号: 468739
• 分子式: C19H19FN4O3
• 平均质量: 370.3775632
• 单一同位素质量: 370.14411871
• SMILES: n1c(nncc1c1c(F)cccc1)NCc1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(CNc2nncc(n2)c2ccccc2F)cc(c1OC)OC
• InChI: InChI=1S/C19H19FN4O3/c1-25-16-8-12(9-17(26-2)18(16)27-3)10-21-19-23-15(11-22-24-19)13-6-4-5-7-14(13)20/h4-9,11H,10H2,1-3H3,(H,21,23,24)
• InChIKey: DEDMVLVRLXYDTR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 38.409637 Å^3
• 极化表面积: 78.39 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 12.799297
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.6487436
• LogD (pH = 7.4): 2.6487646
• Log P: 2.6487665
• 摩尔折射率: 101.7082 cm^3

Provided by Chembridge

• 极化表面积: 78.39 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 6
• 质子供体: 1
• Log P: 2.83
• LOG S: -4.52