1-ethyl-5-{[2-(4-fluorophenyl)azetidin-1-yl]methyl}-1H-1,2,4-triazole

• ChemBase编号: 534380
• 分子式: C14H17FN4
• 平均质量: 260.3099832
• 单一同位素质量: 260.14372478
• SMILES: c1(ncnn1CC)CN1C(CC1)c1ccc(cc1)F
• Canonical SMILES: CCn1ncnc1CN1CCC1c1ccc(cc1)F
• InChI: InChI=1S/C14H17FN4/c1-2-19-14(16-10-17-19)9-18-8-7-13(18)11-3-5-12(15)6-4-11/h3-6,10,13H,2,7-9H2,1H3
• InChIKey: VSYQHAHNYQEDOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-5-{[2-(4-fluorophenyl)azetidin-1-yl]methyl}-1H-1,2,4-triazole
• IUPAC传统名: 1-ethyl-5-{[2-(4-fluorophenyl)azetidin-1-yl]methyl}-1,2,4-triazole
• 别名: 1-ethyl-5-{[2-(4-fluorophenyl)azetidin-1-yl]methyl}-1H-1,2,4-triazole

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 0
• Log P: 1.5
• LOG S: -1.37
• 极化表面积: 33.95 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5532242
• LogD (pH = 7.4): 1.8946637
• Log P: 1.9013343
• 摩尔折射率: 84.1494 cm^3
• 极化性: 27.271044 Å^3
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 4