1-(2-methylphenyl)-3-(oxolan-3-yl)-5-(1H-1,2,4-triazol-5-yl)-1H-1,2,4-triazole

• ChemBase编号: 661424
• 分子式: C15H16N6O
• 平均质量: 296.32714
• 单一同位素质量: 296.13855916
• SMILES: c1(n(nc(n1)C1COCC1)c1c(C)cccc1)c1ncn[nH]1
• Canonical SMILES: Cc1ccccc1n1nc(nc1c1ncn[nH]1)C1COCC1
• InChI: InChI=1S/C15H16N6O/c1-10-4-2-3-5-12(10)21-15(14-16-9-17-19-14)18-13(20-21)11-6-7-22-8-11/h2-5,9,11H,6-8H2,1H3,(H,16,17,19)
• InChIKey: XUWCKRPFWKGSJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methylphenyl)-3-(oxolan-3-yl)-5-(1H-1,2,4-triazol-5-yl)-1H-1,2,4-triazole
• IUPAC传统名: 1-(2-methylphenyl)-3-(oxolan-3-yl)-5-(2H-1,2,4-triazol-3-yl)-1,2,4-triazole
• 别名: 2-(2-methylphenyl)-5-(tetrahydrofuran-3-yl)-2H,2'H-3,3'-bi-1,2,4-triazole

理论计算性质

JChem

• Acid pKa: 6.95348
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3787446
• LogD (pH = 7.4): 1.8468965
• Log P: 2.393342
• 摩尔折射率: 105.1836 cm^3
• 极化性: 31.077057 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: 1.94
• LOG S: -3.02
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 3