5-[1-(2-fluorophenyl)-3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]-4-methylpyrimidin-2-amine

• ChemBase编号: 545819
• 分子式: C21H19FN6
• 平均质量: 374.4141632
• 单一同位素质量: 374.16552286
• SMILES: n1(c(nc(n1)CCc1ccccc1)c1c(nc(nc1)N)C)c1c(F)cccc1
• Canonical SMILES: Nc1ncc(c(n1)C)c1nc(nn1c1ccccc1F)CCc1ccccc1
• InChI: InChI=1S/C21H19FN6/c1-14-16(13-24-21(23)25-14)20-26-19(12-11-15-7-3-2-4-8-15)27-28(20)18-10-6-5-9-17(18)22/h2-10,13H,11-12H2,1H3,(H2,23,24,25)
• InChIKey: FXUGHRRVULAOEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(2-fluorophenyl)-3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]-4-methylpyrimidin-2-amine
• IUPAC传统名: 5-[2-(2-fluorophenyl)-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-4-methylpyrimidin-2-amine
• 别名: 5-[1-(2-fluorophenyl)-3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]-4-methylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.228333
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.330806
• LogD (pH = 7.4): 4.3347974
• Log P: 4.3348484
• 摩尔折射率: 118.7613 cm^3
• 极化性: 40.685055 Å^3
• 极化表面积: 82.51 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: 1
• Log P: 4.83
• LOG S: -6.05
• 极化表面积: 82.51 Å^2
• 可自由旋转的化学键: 5