5-{1-[(4-fluorophenyl)methyl]-1H-1,2,3-triazol-4-yl}-3-propyl-1,2,4-oxadiazole

• ChemBase编号: 349958
• 分子式: C14H14FN5O
• 平均质量: 287.2922632
• 单一同位素质量: 287.11823831
• SMILES: c1(c2nc(no2)CCC)nnn(c1)Cc1ccc(F)cc1
• Canonical SMILES: CCCc1noc(n1)c1nnn(c1)Cc1ccc(cc1)F
• InChI: InChI=1S/C14H14FN5O/c1-2-3-13-16-14(21-18-13)12-9-20(19-17-12)8-10-4-6-11(15)7-5-10/h4-7,9H,2-3,8H2,1H3
• InChIKey: IAHXSPXCXPRWGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[(4-fluorophenyl)methyl]-1H-1,2,3-triazol-4-yl}-3-propyl-1,2,4-oxadiazole
• IUPAC传统名: 5-{1-[(4-fluorophenyl)methyl]-1,2,3-triazol-4-yl}-3-propyl-1,2,4-oxadiazole
• 别名: 5-[1-(4-fluorobenzyl)-1H-1,2,3-triazol-4-yl]-3-propyl-1,2,4-oxadiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.5254807
• LogD (pH = 7.4): 3.525481
• Log P: 3.525481
• 摩尔折射率: 97.3454 cm^3
• 极化性: 28.186563 Å^3
• 极化表面积: 69.63 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: 5
• 质子供体: 0
• Log P: 2.24
• LOG S: -3.21
• 极化表面积: 69.63 Å^2
• 可自由旋转的化学键: 5