1-cyclohexyl-3-(oxan-4-yl)-5-(1H-1,2,4-triazol-5-yl)-1H-1,2,4-triazole

• ChemBase编号: 749031
• 分子式: C15H22N6O
• 平均质量: 302.37478
• 单一同位素质量: 302.18550935
• SMILES: c1(nc(nn1C1CCCCC1)C1CCOCC1)c1ncn[nH]1
• Canonical SMILES: C1CCC(CC1)n1nc(nc1c1[nH]ncn1)C1CCOCC1
• InChI: InChI=1S/C15H22N6O/c1-2-4-12(5-3-1)21-15(14-16-10-17-19-14)18-13(20-21)11-6-8-22-9-7-11/h10-12H,1-9H2,(H,16,17,19)
• InChIKey: NFKJSIACOHUOAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-3-(oxan-4-yl)-5-(1H-1,2,4-triazol-5-yl)-1H-1,2,4-triazole
• IUPAC传统名: 1-cyclohexyl-3-(oxan-4-yl)-5-(2H-1,2,4-triazol-3-yl)-1,2,4-triazole
• 别名: 2-cyclohexyl-5-(tetrahydro-2H-pyran-4-yl)-2H,2'H-3,3'-bi-1,2,4-triazole

理论计算性质

JChem

• Acid pKa: 7.0136423
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2000203
• LogD (pH = 7.4): 1.7056876
• Log P: 2.2127602
• 摩尔折射率: 116.4533 cm^3
• 极化性: 31.157898 Å^3
• 极化表面积: 81.51 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: 1.74
• LOG S: -2.89
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 3