2-(6-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-{[2-(1H-pyrazol-1-yl)phenyl]methyl}acetamide

• ChemBase编号: 551362
• 分子式: C21H20N4O2
• 平均质量: 360.4091
• 单一同位素质量: 360.1586259
• SMILES: C1(=O)Nc2c(C1CC(=O)NCc1c(n3nccc3)cccc1)ccc(c2)C
• Canonical SMILES: O=C(CC1C(=O)Nc2c1ccc(c2)C)NCc1ccccc1n1cccn1
• InChI: InChI=1S/C21H20N4O2/c1-14-7-8-16-17(21(27)24-18(16)11-14)12-20(26)22-13-15-5-2-3-6-19(15)25-10-4-9-23-25/h2-11,17H,12-13H2,1H3,(H,22,26)(H,24,27)
• InChIKey: GEIHHPBRVXZQBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(6-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-{[2-(1H-pyrazol-1-yl)phenyl]methyl}acetamide
• IUPAC传统名: 2-(6-methyl-2-oxo-1,3-dihydroindol-3-yl)-N-{[2-(pyrazol-1-yl)phenyl]methyl}acetamide
• 别名: 2-(6-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-[2-(1H-pyrazol-1-yl)benzyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.822101
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.479753
• LogD (pH = 7.4): 2.4798074
• Log P: 2.4798098
• 摩尔折射率: 105.1602 cm^3
• 极化性: 39.640766 Å^3
• 极化表面积: 76.02 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: 3
• 质子供体: 2
• Log P: 2.38
• LOG S: -3.86
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 5