5-[4-(4-fluorophenyl)oxan-4-yl]-1-methyl-1H-1,2,4-triazole

• ChemBase编号: 556111
• 分子式: C14H16FN3O
• 平均质量: 261.2947432
• 单一同位素质量: 261.12774037
• SMILES: c1(ncnn1C)C1(c2ccc(cc2)F)CCOCC1
• Canonical SMILES: Fc1ccc(cc1)C1(CCOCC1)c1ncnn1C
• InChI: InChI=1S/C14H16FN3O/c1-18-13(16-10-17-18)14(6-8-19-9-7-14)11-2-4-12(15)5-3-11/h2-5,10H,6-9H2,1H3
• InChIKey: XMJOVKFHCVKRJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(4-fluorophenyl)oxan-4-yl]-1-methyl-1H-1,2,4-triazole
• IUPAC传统名: 5-[4-(4-fluorophenyl)oxan-4-yl]-1-methyl-1,2,4-triazole
• 别名: 5-[4-(4-fluorophenyl)tetrahydro-2H-pyran-4-yl]-1-methyl-1H-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): 2.0909545
• LogD (pH = 7.4): 2.0911741
• Log P: 2.091177
• 摩尔折射率: 92.6337 cm^3
• 极化性: 26.384312 Å^3
• 极化表面积: 39.94 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.41
• LOG S: -2.31
• 极化表面积: 39.94 Å^2
• 可自由旋转的化学键: 2