1-cyclohexyl-5-(4-fluorophenoxymethyl)-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazole

• ChemBase编号: 849415
• 分子式: C18H21FN6O
• 平均质量: 356.3973432
• 单一同位素质量: 356.17608754
• SMILES: c1(nc(nn1C1CCCCC1)Cn1ncnc1)COc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)OCc1nc(nn1C1CCCCC1)Cn1cncn1
• InChI: InChI=1S/C18H21FN6O/c19-14-6-8-16(9-7-14)26-11-18-22-17(10-24-13-20-12-21-24)23-25(18)15-4-2-1-3-5-15/h6-9,12-13,15H,1-5,10-11H2
• InChIKey: XFRIVTXSIXFHDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-5-(4-fluorophenoxymethyl)-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazole
• IUPAC传统名: 1-cyclohexyl-5-(4-fluorophenoxymethyl)-3-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazole
• 别名: 1-cyclohexyl-5-[(4-fluorophenoxy)methyl]-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-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): 2.9956203
• LogD (pH = 7.4): 2.9958348
• Log P: 2.9958377
• 摩尔折射率: 117.9697 cm^3
• 极化性: 35.6027 Å^3
• 极化表面积: 70.65 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.51
• LOG S: -3.94
• 极化表面积: 70.65 Å^2
• 可自由旋转的化学键: 6