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

• ChemBase编号: 738469
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: n1(c(nc(n1)CCOC)CCn1c(=O)cccc1)c1c2c(ccc1)CCC2
• Canonical SMILES: COCCc1nn(c(n1)CCn1ccccc1=O)c1cccc2c1CCC2
• InChI: InChI=1S/C21H24N4O2/c1-27-15-12-19-22-20(11-14-24-13-3-2-10-21(24)26)25(23-19)18-9-5-7-16-6-4-8-17(16)18/h2-3,5,7,9-10,13H,4,6,8,11-12,14-15H2,1H3
• InChIKey: PVGTVHNWTCAZDO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.313604
• LogD (pH = 7.4): 3.3136265
• Log P: 3.3136268
• 摩尔折射率: 107.7752 cm^3
• 极化性: 40.183655 Å^3
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.86
• LOG S: -4.3
• 极化表面积: 61.94 Å^2
• 可自由旋转的化学键: 7