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

• ChemBase编号: 575900
• 分子式: C19H19FN4O2
• 平均质量: 354.3781632
• 单一同位素质量: 354.14920409
• SMILES: n1c(c2c(cc(cc2)OC)OC)cnnc1NCCc1c(F)cccc1
• Canonical SMILES: COc1cc(OC)ccc1c1cnnc(n1)NCCc1ccccc1F
• InChI: InChI=1S/C19H19FN4O2/c1-25-14-7-8-15(18(11-14)26-2)17-12-22-24-19(23-17)21-10-9-13-5-3-4-6-16(13)20/h3-8,11-12H,9-10H2,1-2H3,(H,21,23,24)
• InChIKey: HRCIUWQPUJNNIX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.730014
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.095043
• LogD (pH = 7.4): 3.0950983
• Log P: 3.095099
• 摩尔折射率: 100.0 cm^3
• 极化性: 37.639748 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: 3.75
• LOG S: -4.63
• 极化表面积: 69.16 Å^2
• 可自由旋转的化学键: 5