3-[1-(2,3-dihydro-1H-inden-5-yl)-3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]-6-methyl-1,2-dihydropyridin-2-one

• ChemBase编号: 752430
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: c1(nc(nn1c1cc2c(cc1)CCC2)C1CCOCC1)c1c(=O)[nH]c(cc1)C
• Canonical SMILES: Cc1ccc(c(=O)[nH]1)c1nc(nn1c1ccc2c(c1)CCC2)C1CCOCC1
• InChI: InChI=1S/C22H24N4O2/c1-14-5-8-19(22(27)23-14)21-24-20(16-9-11-28-12-10-16)25-26(21)18-7-6-15-3-2-4-17(15)13-18/h5-8,13,16H,2-4,9-12H2,1H3,(H,23,27)
• InChIKey: HDPAVKWDVUULTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(2,3-dihydro-1H-inden-5-yl)-3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]-6-methyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-[2-(2,3-dihydro-1H-inden-5-yl)-5-(oxan-4-yl)-1,2,4-triazol-3-yl]-6-methyl-1H-pyridin-2-one
• 别名: 3-[1-(2,3-dihydro-1H-inden-5-yl)-3-(tetrahydro-2H-pyran-4-yl)-1H-1,2,4-triazol-5-yl]-6-methylpyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 11.304278
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6576893
• LogD (pH = 7.4): 3.6576407
• Log P: 3.6576903
• 摩尔折射率: 111.5858 cm^3
• 极化性: 41.369026 Å^3
• 极化表面积: 69.04 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: 4
• 质子供体: 1
• Log P: 3.23
• LOG S: -4.7
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 3