2-chloro-5-(1-{[3-(difluoromethoxy)phenyl]methyl}-1H-1,2,3-triazol-4-yl)pyridine

• ChemBase编号: 659927
• 分子式: C15H11ClF2N4O
• 平均质量: 336.7238464
• 单一同位素质量: 336.05894511
• SMILES: n1nc(cn1Cc1cc(OC(F)F)ccc1)c1cnc(cc1)Cl
• Canonical SMILES: FC(Oc1cccc(c1)Cn1nnc(c1)c1ccc(nc1)Cl)F
• InChI: InChI=1S/C15H11ClF2N4O/c16-14-5-4-11(7-19-14)13-9-22(21-20-13)8-10-2-1-3-12(6-10)23-15(17)18/h1-7,9,15H,8H2
• InChIKey: PQAVEBSXQGOWSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-5-(1-{[3-(difluoromethoxy)phenyl]methyl}-1H-1,2,3-triazol-4-yl)pyridine
• IUPAC传统名: 2-chloro-5-(1-{[3-(difluoromethoxy)phenyl]methyl}-1,2,3-triazol-4-yl)pyridine
• 别名: 2-chloro-5-{1-[3-(difluoromethoxy)benzyl]-1H-1,2,3-triazol-4-yl}pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.153413
• LogD (pH = 7.4): 4.153415
• Log P: 4.153415
• 摩尔折射率: 92.8765 cm^3
• 极化性: 31.599697 Å^3
• 极化表面积: 52.83 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: 0
• Log P: 2.6
• LOG S: -3.88
• 极化表面积: 52.83 Å^2
• 可自由旋转的化学键: 4