1-cyclohexyl-3-[(4-methoxyphenyl)methyl]-5-(4H-1,2,4-triazol-4-ylmethyl)-1H-1,2,4-triazole

• ChemBase编号: 794075
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: c1(n(nc(n1)Cc1ccc(cc1)OC)C1CCCCC1)Cn1cnnc1
• Canonical SMILES: COc1ccc(cc1)Cc1nn(c(n1)Cn1cnnc1)C1CCCCC1
• InChI: InChI=1S/C19H24N6O/c1-26-17-9-7-15(8-10-17)11-18-22-19(12-24-13-20-21-14-24)25(23-18)16-5-3-2-4-6-16/h7-10,13-14,16H,2-6,11-12H2,1H3
• InChIKey: UBCOSIIWSQLPKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-3-[(4-methoxyphenyl)methyl]-5-(4H-1,2,4-triazol-4-ylmethyl)-1H-1,2,4-triazole
• IUPAC传统名: 1-cyclohexyl-3-[(4-methoxyphenyl)methyl]-5-(1,2,4-triazol-4-ylmethyl)-1,2,4-triazole
• 别名: 1-cyclohexyl-3-(4-methoxybenzyl)-5-(4H-1,2,4-triazol-4-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): 2.321812
• LogD (pH = 7.4): 2.3221672
• Log P: 2.3221717
• 摩尔折射率: 112.9665 cm^3
• 极化性: 37.66077 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: 2.45
• LOG S: -3.86
• 极化表面积: 70.65 Å^2
• 可自由旋转的化学键: 6