4-[1-cyclohexyl-5-(1H-1,2,3-triazol-5-yl)-1H-1,2,4-triazol-3-yl]pyridine

• ChemBase编号: 335934
• 分子式: C15H17N7
• 平均质量: 295.34238
• 单一同位素质量: 295.15454358
• SMILES: c1(nc(nn1C1CCCCC1)c1ccncc1)c1[nH]nnc1
• Canonical SMILES: C1CCC(CC1)n1nc(nc1c1cnn[nH]1)c1ccncc1
• InChI: InChI=1S/C15H17N7/c1-2-4-12(5-3-1)22-15(13-10-17-21-19-13)18-14(20-22)11-6-8-16-9-7-11/h6-10,12H,1-5H2,(H,17,19,21)
• InChIKey: BJIIUSDMKOHPBB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 6.9248023
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2053065
• LogD (pH = 7.4): 1.6563425
• Log P: 2.2219813
• 摩尔折射率: 115.4274 cm^3
• 极化性: 32.081383 Å^3
• 极化表面积: 85.17 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: 5
• 质子供体: 1
• Log P: 2.83
• LOG S: -3.77
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 3