1-({1-cyclohexyl-3-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazol-5-yl}methyl)-5-methyl-1H-1,2,3,4-tetrazole

• ChemBase编号: 648300
• 分子式: C19H25N7O
• 平均质量: 367.4481
• 单一同位素质量: 367.21205846
• SMILES: c1(n(nc(n1)Cc1ccc(cc1)OC)C1CCCCC1)Cn1nnnc1C
• Canonical SMILES: COc1ccc(cc1)Cc1nn(c(n1)Cn1nnnc1C)C1CCCCC1
• InChI: InChI=1S/C19H25N7O/c1-14-21-23-24-25(14)13-19-20-18(12-15-8-10-17(27-2)11-9-15)22-26(19)16-6-4-3-5-7-16/h8-11,16H,3-7,12-13H2,1-2H3
• InChIKey: QARFSHLQKGBRSP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.9354072
• LogD (pH = 7.4): 2.9354744
• Log P: 2.935475
• 摩尔折射率: 126.8161 cm^3
• 极化性: 38.566376 Å^3
• 极化表面积: 83.54 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: 0
• Log P: 2.45
• LOG S: -3.97
• 极化表面积: 83.54 Å^2
• 可自由旋转的化学键: 6