5-(2,4-difluoro-3-methoxyphenyl)-3-(2-phenylethyl)-1H-1,2,4-triazole

• ChemBase编号: 847109
• 分子式: C17H15F2N3O
• 平均质量: 315.3173064
• 单一同位素质量: 315.11831856
• SMILES: c1(nc(n[nH]1)CCc1ccccc1)c1c(c(c(cc1)F)OC)F
• Canonical SMILES: COc1c(F)ccc(c1F)c1[nH]nc(n1)CCc1ccccc1
• InChI: InChI=1S/C17H15F2N3O/c1-23-16-13(18)9-8-12(15(16)19)17-20-14(21-22-17)10-7-11-5-3-2-4-6-11/h2-6,8-9H,7,10H2,1H3,(H,20,21,22)
• InChIKey: SHOLHZHYICLHQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,4-difluoro-3-methoxyphenyl)-3-(2-phenylethyl)-1H-1,2,4-triazole
• IUPAC传统名: 3-(2,4-difluoro-3-methoxyphenyl)-5-(2-phenylethyl)-2H-1,2,4-triazole
• 别名: 5-(2,4-difluoro-3-methoxyphenyl)-3-(2-phenylethyl)-1H-1,2,4-triazole

理论计算性质

JChem

• Acid pKa: 7.651801
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.522126
• LogD (pH = 7.4): 4.338783
• Log P: 4.525126
• 摩尔折射率: 94.8644 cm^3
• 极化性: 31.50714 Å^3
• 极化表面积: 50.8 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: 3
• 质子供体: 1
• Log P: 4.05
• LOG S: -4.96
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 5