N-[2-(2,4-dimethoxyphenyl)ethyl]-5-(3-fluorophenyl)-1,2,4-triazin-3-amine

• ChemBase编号: 671438
• 分子式: C19H19FN4O2
• 平均质量: 354.3781632
• 单一同位素质量: 354.14920409
• SMILES: n1c(nncc1c1cc(F)ccc1)NCCc1c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1CCNc1nncc(n1)c1cccc(c1)F
• InChI: InChI=1S/C19H19FN4O2/c1-25-16-7-6-13(18(11-16)26-2)8-9-21-19-23-17(12-22-24-19)14-4-3-5-15(20)10-14/h3-7,10-12H,8-9H2,1-2H3,(H,21,23,24)
• InChIKey: RUVWZBGKGPBKOP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.759182
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.094999
• LogD (pH = 7.4): 3.0950975
• Log P: 3.095099
• 摩尔折射率: 100.0 cm^3
• 极化性: 37.637554 Å^3
• 极化表面积: 69.16 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.18
• LOG S: -4.78
• 极化表面积: 69.16 Å^2
• 可自由旋转的化学键: 5