2-(2-methylphenyl)-5-(oxan-4-yl)-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

• ChemBase编号: 612758
• 分子式: C17H18N4O2
• 平均质量: 310.35042
• 单一同位素质量: 310.14297584
• SMILES: n12c(nc(n1)c1c(C)cccc1)[nH]c(cc2=O)C1CCOCC1
• Canonical SMILES: Cc1ccccc1c1nn2c(n1)[nH]c(cc2=O)C1CCOCC1
• InChI: InChI=1S/C17H18N4O2/c1-11-4-2-3-5-13(11)16-19-17-18-14(10-15(22)21(17)20-16)12-6-8-23-9-7-12/h2-5,10,12H,6-9H2,1H3,(H,18,19,20)
• InChIKey: GZNLPDKGJODHJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methylphenyl)-5-(oxan-4-yl)-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
• IUPAC传统名: 2-(2-methylphenyl)-5-(oxan-4-yl)-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
• 别名: 2-(2-methylphenyl)-5-(tetrahydro-2H-pyran-4-yl)[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one

理论计算性质

JChem

• Acid pKa: 10.504999
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.466743
• LogD (pH = 7.4): 3.466418
• Log P: 3.466747
• 摩尔折射率: 101.0373 cm^3
• 极化性: 33.21192 Å^3
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.43
• LOG S: -1.83
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 2