5-({5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}methyl)-3-(oxolan-3-yl)-1H-1,2,4-triazole

• ChemBase编号: 459190
• 分子式: C14H17N7O
• 平均质量: 299.33108
• 单一同位素质量: 299.1494582
• SMILES: c12n(nc(n1)Cc1nc(n[nH]1)C1COCC1)c(cc(n2)C)C
• Canonical SMILES: Cc1cc(C)n2c(n1)nc(n2)Cc1[nH]nc(n1)C1COCC1
• InChI: InChI=1S/C14H17N7O/c1-8-5-9(2)21-14(15-8)17-12(20-21)6-11-16-13(19-18-11)10-3-4-22-7-10/h5,10H,3-4,6-7H2,1-2H3,(H,16,18,19)
• InChIKey: ZSQNWINKZWLBQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}methyl)-3-(oxolan-3-yl)-1H-1,2,4-triazole
• IUPAC传统名: 3-({5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}methyl)-5-(oxolan-3-yl)-2H-1,2,4-triazole
• 别名: 5,7-dimethyl-2-{[3-(tetrahydrofuran-3-yl)-1H-1,2,4-triazol-5-yl]methyl}[1,2,4]triazolo[1,5-a]pyrimidine

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 6
• 质子供体: 1
• Log P: -0.29
• LOG S: -2.45
• 极化表面积: 93.88 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 9.110873
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.670862
• LogD (pH = 7.4): 1.6629274
• Log P: 1.6710609
• 摩尔折射率: 93.6512 cm^3
• 极化性: 29.644804 Å^3
• 极化表面积: 93.88 Å^2
• 可自由旋转的化学键: 3