3-{1-[2-(5-fluoro-2-methoxyphenyl)-1H-imidazol-1-yl]ethyl}-4-(2-methoxyethyl)-4H-1,2,4-triazole

• ChemBase编号: 613205
• 分子式: C17H20FN5O2
• 平均质量: 345.3714032
• 单一同位素质量: 345.16010313
• SMILES: c1(n(C(c2n(cnn2)CCOC)C)ccn1)c1c(ccc(c1)F)OC
• Canonical SMILES: COCCn1cnnc1C(n1ccnc1c1cc(F)ccc1OC)C
• InChI: InChI=1S/C17H20FN5O2/c1-12(16-21-20-11-22(16)8-9-24-2)23-7-6-19-17(23)14-10-13(18)4-5-15(14)25-3/h4-7,10-12H,8-9H2,1-3H3
• InChIKey: MXCSZDPYKSNWSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[2-(5-fluoro-2-methoxyphenyl)-1H-imidazol-1-yl]ethyl}-4-(2-methoxyethyl)-4H-1,2,4-triazole
• IUPAC传统名: 3-{1-[2-(5-fluoro-2-methoxyphenyl)imidazol-1-yl]ethyl}-4-(2-methoxyethyl)-1,2,4-triazole
• 别名: 3-{1-[2-(5-fluoro-2-methoxyphenyl)-1H-imidazol-1-yl]ethyl}-4-(2-methoxyethyl)-4H-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): 1.1854299
• LogD (pH = 7.4): 1.5442637
• Log P: 1.5524355
• 摩尔折射率: 103.2354 cm^3
• 极化性: 34.896763 Å^3
• 极化表面积: 66.99 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.23
• LOG S: -2.77
• 极化表面积: 66.99 Å^2
• 可自由旋转的化学键: 7