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

• ChemBase编号: 687995
• 分子式: C16H23FN4O
• 平均质量: 306.3784232
• 单一同位素质量: 306.1855896
• SMILES: n1(c(nc(n1)CCOC)CCCN(C)C)c1c(F)cccc1
• Canonical SMILES: COCCc1nn(c(n1)CCCN(C)C)c1ccccc1F
• InChI: InChI=1S/C16H23FN4O/c1-20(2)11-6-9-16-18-15(10-12-22-3)19-21(16)14-8-5-4-7-13(14)17/h4-5,7-8H,6,9-12H2,1-3H3
• InChIKey: MXTSDKQLCQAWEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {3-[1-(2-fluorophenyl)-3-(2-methoxyethyl)-1H-1,2,4-triazol-5-yl]propyl}dimethylamine
• IUPAC传统名: {3-[2-(2-fluorophenyl)-5-(2-methoxyethyl)-1,2,4-triazol-3-yl]propyl}dimethylamine
• 别名: 3-[1-(2-fluorophenyl)-3-(2-methoxyethyl)-1H-1,2,4-triazol-5-yl]-N,N-dimethylpropan-1-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.971761
• LogD (pH = 7.4): 0.4288774
• Log P: 2.50836
• 摩尔折射率: 86.9115 cm^3
• 极化性: 32.974976 Å^3
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.27
• LOG S: -2.37
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 8