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

• ChemBase编号: 768277
• 分子式: C17H20N6
• 平均质量: 308.3809
• 单一同位素质量: 308.17494467
• SMILES: c1(n(nc(n1)C)C1CCCCC1)c1c(c2nc[nH]n2)cccc1
• Canonical SMILES: Cc1nn(c(n1)c1ccccc1c1n[nH]cn1)C1CCCCC1
• InChI: InChI=1S/C17H20N6/c1-12-20-17(23(22-12)13-7-3-2-4-8-13)15-10-6-5-9-14(15)16-18-11-19-21-16/h5-6,9-11,13H,2-4,7-8H2,1H3,(H,18,19,21)
• InChIKey: XVQFQLSEDFXGHC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.022441
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.9275804
• LogD (pH = 7.4): 3.9177456
• Log P: 3.927793
• 摩尔折射率: 123.1483 cm^3
• 极化性: 34.734848 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.83
• LOG S: -3.87
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 3