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

• ChemBase编号: 422514
• 分子式: C18H21FN6O
• 平均质量: 356.3973432
• 单一同位素质量: 356.17608754
• SMILES: c1(n(nc(n1)COc1ccc(F)cc1)C1CCCCC1)Cn1nncc1
• Canonical SMILES: Fc1ccc(cc1)OCc1nn(c(n1)Cn1nncc1)C1CCCCC1
• InChI: InChI=1S/C18H21FN6O/c19-14-6-8-16(9-7-14)26-13-17-21-18(12-24-11-10-20-23-24)25(22-17)15-4-2-1-3-5-15/h6-11,15H,1-5,12-13H2
• InChIKey: AWXOECNYKZEFMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-3-(4-fluorophenoxymethyl)-5-(1H-1,2,3-triazol-1-ylmethyl)-1H-1,2,4-triazole
• IUPAC传统名: 1-cyclohexyl-3-(4-fluorophenoxymethyl)-5-(1,2,3-triazol-1-ylmethyl)-1,2,4-triazole
• 别名: 1-({1-cyclohexyl-3-[(4-fluorophenoxy)methyl]-1H-1,2,4-triazol-5-yl}methyl)-1H-1,2,3-triazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.2483406
• LogD (pH = 7.4): 3.2483623
• Log P: 3.2483625
• 摩尔折射率: 117.1526 cm^3
• 极化性: 35.60728 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: 2.98
• LOG S: -4.34
• 极化表面积: 70.65 Å^2
• 可自由旋转的化学键: 6