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

• ChemBase编号: 654739
• 分子式: C18H21N5
• 平均质量: 307.39284
• 单一同位素质量: 307.1796957
• SMILES: n1(c(ncc1)C1CCCCC1)c1ccc(c2nnc([nH]2)C)cc1
• Canonical SMILES: Cc1nnc([nH]1)c1ccc(cc1)n1ccnc1C1CCCCC1
• InChI: InChI=1S/C18H21N5/c1-13-20-17(22-21-13)14-7-9-16(10-8-14)23-12-11-19-18(23)15-5-3-2-4-6-15/h7-12,15H,2-6H2,1H3,(H,20,21,22)
• InChIKey: OZRUVFQYQKBCFB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.690274
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1783943
• LogD (pH = 7.4): 2.9647667
• Log P: 3.0418906
• 摩尔折射率: 112.3626 cm^3
• 极化性: 35.637424 Å^3
• 极化表面积: 59.39 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: 3
• 质子供体: 1
• Log P: 2.69
• LOG S: -3.74
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 3