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

• ChemBase编号: 858617
• 分子式: C19H24FN5O
• 平均质量: 357.4251632
• 单一同位素质量: 357.19648863
• SMILES: c1(n(nc(n1)CCOC)c1c(F)cccc1)C(n1c(ncc1)C(C)C)C
• Canonical SMILES: COCCc1nn(c(n1)C(n1ccnc1C(C)C)C)c1ccccc1F
• InChI: InChI=1S/C19H24FN5O/c1-13(2)18-21-10-11-24(18)14(3)19-22-17(9-12-26-4)23-25(19)16-8-6-5-7-15(16)20/h5-8,10-11,13-14H,9,12H2,1-4H3
• InChIKey: OQNRQVUSFVTAJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-fluorophenyl)-3-(2-methoxyethyl)-5-{1-[2-(propan-2-yl)-1H-imidazol-1-yl]ethyl}-1H-1,2,4-triazole
• IUPAC传统名: 1-(2-fluorophenyl)-5-[1-(2-isopropylimidazol-1-yl)ethyl]-3-(2-methoxyethyl)-1,2,4-triazole
• 别名: 1-(2-fluorophenyl)-5-[1-(2-isopropyl-1H-imidazol-1-yl)ethyl]-3-(2-methoxyethyl)-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8064673
• LogD (pH = 7.4): 3.6964545
• Log P: 3.8349311
• 摩尔折射率: 99.5145 cm^3
• 极化性: 37.783657 Å^3
• 极化表面积: 57.76 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: 4
• 质子供体: 0
• Log P: 2.91
• LOG S: -4.29
• 极化表面积: 57.76 Å^2
• 可自由旋转的化学键: 7