6-methyl-3-[3-(propan-2-yl)-1-(quinolin-8-yl)-1H-1,2,4-triazol-5-yl]-1,2-dihydropyridin-2-one

• ChemBase编号: 486106
• 分子式: C20H19N5O
• 平均质量: 345.39776
• 单一同位素质量: 345.15896025
• SMILES: c1(n(nc(n1)C(C)C)c1c2ncccc2ccc1)c1c(=O)[nH]c(cc1)C
• Canonical SMILES: Cc1ccc(c(=O)[nH]1)c1nc(nn1c1cccc2c1nccc2)C(C)C
• InChI: InChI=1S/C20H19N5O/c1-12(2)18-23-19(15-10-9-13(3)22-20(15)26)25(24-18)16-8-4-6-14-7-5-11-21-17(14)16/h4-12H,1-3H3,(H,22,26)
• InChIKey: NNPDZGWYSUNUBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-3-[3-(propan-2-yl)-1-(quinolin-8-yl)-1H-1,2,4-triazol-5-yl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-[5-isopropyl-2-(quinolin-8-yl)-1,2,4-triazol-3-yl]-6-methyl-1H-pyridin-2-one
• 别名: 3-(3-isopropyl-1-quinolin-8-yl-1H-1,2,4-triazol-5-yl)-6-methylpyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 11.30425
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7416403
• LogD (pH = 7.4): 3.7437892
• Log P: 3.743867
• 摩尔折射率: 103.0766 cm^3
• 极化性: 39.730988 Å^3
• 极化表面积: 72.7 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: 3.06
• LOG S: -4.33
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 3