3-[5-(2,5-difluorophenyl)-3-(oxan-4-yl)-1H-1,2,4-triazol-1-yl]pyridine

• ChemBase编号: 424990
• 分子式: C18H16F2N4O
• 平均质量: 342.3426464
• 单一同位素质量: 342.12921759
• SMILES: c1(nc(nn1c1cnccc1)C1CCOCC1)c1c(ccc(c1)F)F
• Canonical SMILES: Fc1ccc(c(c1)c1nc(nn1c1cccnc1)C1CCOCC1)F
• InChI: InChI=1S/C18H16F2N4O/c19-13-3-4-16(20)15(10-13)18-22-17(12-5-8-25-9-6-12)23-24(18)14-2-1-7-21-11-14/h1-4,7,10-12H,5-6,8-9H2
• InChIKey: FDXYHGCWLMJXQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(2,5-difluorophenyl)-3-(oxan-4-yl)-1H-1,2,4-triazol-1-yl]pyridine
• IUPAC传统名: 3-[5-(2,5-difluorophenyl)-3-(oxan-4-yl)-1,2,4-triazol-1-yl]pyridine
• 别名: 3-[5-(2,5-difluorophenyl)-3-(tetrahydro-2H-pyran-4-yl)-1H-1,2,4-triazol-1-yl]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1719375
• LogD (pH = 7.4): 3.2513635
• Log P: 3.2525012
• 摩尔折射率: 100.3464 cm^3
• 极化性: 34.335804 Å^3
• 极化表面积: 52.83 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: 4
• 质子供体: 0
• Log P: 2.64
• LOG S: -3.95
• 极化表面积: 52.83 Å^2
• 可自由旋转的化学键: 3