2-(1-methyl-1H-indol-3-yl)-N-[(3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-4-yl)methyl]acetamide

• ChemBase编号: 371737
• 分子式: C16H18N4O2
• 平均质量: 298.33972
• 单一同位素质量: 298.14297584
• SMILES: c1(cn(c2c1cccc2)C)CC(=O)NCC1C(=O)NN=C1C
• Canonical SMILES: O=C(Cc1cn(c2c1cccc2)C)NCC1C(=NNC1=O)C
• InChI: InChI=1S/C16H18N4O2/c1-10-13(16(22)19-18-10)8-17-15(21)7-11-9-20(2)14-6-4-3-5-12(11)14/h3-6,9,13H,7-8H2,1-2H3,(H,17,21)(H,19,22)
• InChIKey: ASYHCLKUURXTST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-methyl-1H-indol-3-yl)-N-[(3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-4-yl)methyl]acetamide
• IUPAC传统名: N-[(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)methyl]-2-(1-methylindol-3-yl)acetamide
• 别名: 2-(1-methyl-1H-indol-3-yl)-N-[(3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-4-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 11.655155
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.77599734
• LogD (pH = 7.4): 0.77600163
• Log P: 0.7760239
• 摩尔折射率: 82.9738 cm^3
• 极化性: 32.591434 Å^3
• 极化表面积: 75.49 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: 2
• Log P: 1.02
• LOG S: -3.87
• 极化表面积: 75.49 Å^2
• 可自由旋转的化学键: 4