5-[2-(dimethyl-1,2-oxazol-4-yl)ethyl]-1-(4-fluorophenyl)-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazole

• ChemBase编号: 536140
• 分子式: C18H18FN7O
• 平均质量: 367.3802232
• 单一同位素质量: 367.15568645
• SMILES: c1(nc(n(n1)c1ccc(cc1)F)CCc1c(onc1C)C)Cn1ncnc1
• Canonical SMILES: Fc1ccc(cc1)n1nc(nc1CCc1c(C)noc1C)Cn1ncnc1
• InChI: InChI=1S/C18H18FN7O/c1-12-16(13(2)27-24-12)7-8-18-22-17(9-25-11-20-10-21-25)23-26(18)15-5-3-14(19)4-6-15/h3-6,10-11H,7-9H2,1-2H3
• InChIKey: YSJLXCQUZOOFMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(dimethyl-1,2-oxazol-4-yl)ethyl]-1-(4-fluorophenyl)-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazole
• IUPAC传统名: 5-[2-(dimethyl-1,2-oxazol-4-yl)ethyl]-1-(4-fluorophenyl)-3-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazole
• 别名: 5-[2-(3,5-dimethylisoxazol-4-yl)ethyl]-1-(4-fluorophenyl)-3-(1H-1,2,4-triazol-1-ylmethyl)-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): 2.5092268
• LogD (pH = 7.4): 2.5095844
• Log P: 2.509589
• 摩尔折射率: 110.9578 cm^3
• 极化性: 36.15821 Å^3
• 极化表面积: 87.45 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: 6
• 质子供体: 0
• Log P: 1.92
• LOG S: -3.52
• 极化表面积: 87.45 Å^2
• 可自由旋转的化学键: 6