1-cyclohexyl-3-(3-methoxyphenoxymethyl)-5-(1H-1,2,3-triazol-5-yl)-1H-1,2,4-triazole

• ChemBase编号: 612766
• 分子式: C18H22N6O2
• 平均质量: 354.40628
• 单一同位素质量: 354.18042397
• SMILES: c1(n(nc(n1)COc1cc(OC)ccc1)C1CCCCC1)c1[nH]nnc1
• Canonical SMILES: COc1cccc(c1)OCc1nn(c(n1)c1cnn[nH]1)C1CCCCC1
• InChI: InChI=1S/C18H22N6O2/c1-25-14-8-5-9-15(10-14)26-12-17-20-18(16-11-19-23-21-16)24(22-17)13-6-3-2-4-7-13/h5,8-11,13H,2-4,6-7,12H2,1H3,(H,19,21,23)
• InChIKey: ATTNOIURDBBWOR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 6.925687
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.8889215
• LogD (pH = 7.4): 2.3394642
• Log P: 2.9044642
• 摩尔折射率: 119.2229 cm^3
• 极化性: 37.34502 Å^3
• 极化表面积: 90.74 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: 6
• 质子供体: 1
• Log P: 3.32
• LOG S: -4.62
• 极化表面积: 90.74 Å^2
• 可自由旋转的化学键: 6