1-cyclohexyl-5-[2-(1H-imidazol-2-yl)phenyl]-3-(2-methoxyethyl)-1H-1,2,4-triazole

• ChemBase编号: 665772
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: c1(n(nc(n1)CCOC)C1CCCCC1)c1c(c2ncc[nH]2)cccc1
• Canonical SMILES: COCCc1nn(c(n1)c1ccccc1c1ncc[nH]1)C1CCCCC1
• InChI: InChI=1S/C20H25N5O/c1-26-14-11-18-23-20(25(24-18)15-7-3-2-4-8-15)17-10-6-5-9-16(17)19-21-12-13-22-19/h5-6,9-10,12-13,15H,2-4,7-8,11,14H2,1H3,(H,21,22)
• InChIKey: JZNUGSWRAUTTOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-5-[2-(1H-imidazol-2-yl)phenyl]-3-(2-methoxyethyl)-1H-1,2,4-triazole
• IUPAC传统名: 1-cyclohexyl-5-[2-(1H-imidazol-2-yl)phenyl]-3-(2-methoxyethyl)-1,2,4-triazole
• 别名: 1-cyclohexyl-5-[2-(1H-imidazol-2-yl)phenyl]-3-(2-methoxyethyl)-1H-1,2,4-triazole

理论计算性质

JChem

• Acid pKa: 12.423003
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1766727
• LogD (pH = 7.4): 3.768502
• Log P: 3.7896273
• 摩尔折射率: 134.0849 cm^3
• 极化性: 39.98995 Å^3
• 极化表面积: 68.62 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: 4
• 质子供体: 1
• Log P: 3.01
• LOG S: -4.33
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 6