4-[3-(2-fluoro-6-methoxyphenyl)phenyl]-4H-1,2,4-triazole

• ChemBase编号: 831540
• 分子式: C15H12FN3O
• 平均质量: 269.2736832
• 单一同位素质量: 269.09644024
• SMILES: n1(c2cc(c3c(F)cccc3OC)ccc2)cnnc1
• Canonical SMILES: COc1cccc(c1c1cccc(c1)n1cnnc1)F
• InChI: InChI=1S/C15H12FN3O/c1-20-14-7-3-6-13(16)15(14)11-4-2-5-12(8-11)19-9-17-18-10-19/h2-10H,1H3
• InChIKey: RHDWZGIRJIYFHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(2-fluoro-6-methoxyphenyl)phenyl]-4H-1,2,4-triazole
• IUPAC传统名: 4-[3-(2-fluoro-6-methoxyphenyl)phenyl]-1,2,4-triazole
• 别名: 4-(2'-fluoro-6'-methoxybiphenyl-3-yl)-4H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.408079
• LogD (pH = 7.4): 2.408213
• Log P: 2.4082146
• 摩尔折射率: 86.0384 cm^3
• 极化性: 29.651793 Å^3
• 极化表面积: 39.94 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.3
• LOG S: -3.98
• 极化表面积: 39.94 Å^2
• 可自由旋转的化学键: 3