4-[1-(2,3-dihydro-1H-inden-5-yl)-3-(2-methoxyethyl)-1H-1,2,4-triazol-5-yl]-1-ethyl-1,2-dihydropyridin-2-one

• ChemBase编号: 334890
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: c1(n(nc(n1)CCOC)c1cc2c(cc1)CCC2)c1cc(=O)n(cc1)CC
• Canonical SMILES: COCCc1nn(c(n1)c1ccn(c(=O)c1)CC)c1ccc2c(c1)CCC2
• InChI: InChI=1S/C21H24N4O2/c1-3-24-11-9-17(14-20(24)26)21-22-19(10-12-27-2)23-25(21)18-8-7-15-5-4-6-16(15)13-18/h7-9,11,13-14H,3-6,10,12H2,1-2H3
• InChIKey: GNVJBVJYVWCOFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(2,3-dihydro-1H-inden-5-yl)-3-(2-methoxyethyl)-1H-1,2,4-triazol-5-yl]-1-ethyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 4-[2-(2,3-dihydro-1H-inden-5-yl)-5-(2-methoxyethyl)-1,2,4-triazol-3-yl]-1-ethylpyridin-2-one
• 别名: 4-[1-(2,3-dihydro-1H-inden-5-yl)-3-(2-methoxyethyl)-1H-1,2,4-triazol-5-yl]-1-ethylpyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.644093
• LogD (pH = 7.4): 3.6440938
• Log P: 3.6440938
• 摩尔折射率: 107.739 cm^3
• 极化性: 40.257217 Å^3
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.37
• LOG S: -4.74
• 极化表面积: 61.94 Å^2
• 可自由旋转的化学键: 6