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

• ChemBase编号: 628895
• 分子式: C19H19N5O
• 平均质量: 333.38706
• 单一同位素质量: 333.15896025
• SMILES: n1(c(nc(n1)C(C)C)CC1NC(=O)c2c1cccc2)c1ncccc1
• Canonical SMILES: CC(c1nn(c(n1)CC1NC(=O)c2c1cccc2)c1ccccn1)C
• InChI: InChI=1S/C19H19N5O/c1-12(2)18-22-17(24(23-18)16-9-5-6-10-20-16)11-15-13-7-3-4-8-14(13)19(25)21-15/h3-10,12,15H,11H2,1-2H3,(H,21,25)
• InChIKey: BKPXHMVWXMILKZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.331223
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3294911
• LogD (pH = 7.4): 3.3295357
• Log P: 3.3295362
• 摩尔折射率: 96.4151 cm^3
• 极化性: 35.77652 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.34
• LOG S: -2.77
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 4