3-{[1-propyl-3-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl]methyl}-2,3-dihydro-1H-isoindol-1-one

• ChemBase编号: 398892
• 分子式: C19H19N5O
• 平均质量: 333.38706
• 单一同位素质量: 333.15896025
• SMILES: n1c(nn(c1CC1NC(=O)c2c1cccc2)CCC)c1ncccc1
• Canonical SMILES: CCCn1nc(nc1CC1NC(=O)c2c1cccc2)c1ccccn1
• InChI: InChI=1S/C19H19N5O/c1-2-11-24-17(22-18(23-24)15-9-5-6-10-20-15)12-16-13-7-3-4-8-14(13)19(25)21-16/h3-10,16H,2,11-12H2,1H3,(H,21,25)
• InChIKey: FIWVGWHNMBMZKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[1-propyl-3-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl]methyl}-2,3-dihydro-1H-isoindol-1-one
• IUPAC传统名: 3-{[2-propyl-5-(pyridin-2-yl)-1,2,4-triazol-3-yl]methyl}-2,3-dihydroisoindol-1-one
• 别名: 3-[(1-propyl-3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)methyl]isoindolin-1-one

理论计算性质

JChem

• Acid pKa: 14.343859
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9393995
• LogD (pH = 7.4): 2.9393995
• Log P: 2.9393997
• 摩尔折射率: 117.1292 cm^3
• 极化性: 36.46023 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.94
• LOG S: -3.29
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5