1-ethyl-3-(3-fluorophenoxymethyl)-5-[1-(1H-1,2,4-triazol-1-yl)ethyl]-1H-1,2,4-triazole

• ChemBase编号: 501046
• 分子式: C15H17FN6O
• 平均质量: 316.3334832
• 单一同位素质量: 316.14478741
• SMILES: c1(nc(nn1CC)COc1cc(F)ccc1)C(n1ncnc1)C
• Canonical SMILES: CCn1nc(nc1C(n1cncn1)C)COc1cccc(c1)F
• InChI: InChI=1S/C15H17FN6O/c1-3-21-15(11(2)22-10-17-9-18-22)19-14(20-21)8-23-13-6-4-5-12(16)7-13/h4-7,9-11H,3,8H2,1-2H3
• InChIKey: QLYDSFHBANAWLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-3-(3-fluorophenoxymethyl)-5-[1-(1H-1,2,4-triazol-1-yl)ethyl]-1H-1,2,4-triazole
• IUPAC传统名: 1-ethyl-3-(3-fluorophenoxymethyl)-5-[1-(1,2,4-triazol-1-yl)ethyl]-1,2,4-triazole
• 别名: 1-ethyl-3-[(3-fluorophenoxy)methyl]-5-[1-(1H-1,2,4-triazol-1-yl)ethyl]-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1734037
• LogD (pH = 7.4): 2.1736133
• Log P: 2.173616
• 摩尔折射率: 106.198 cm^3
• 极化性: 30.828222 Å^3
• 极化表面积: 70.65 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.3
• LOG S: -2.62
• 极化表面积: 70.65 Å^2
• 可自由旋转的化学键: 6