2-[1-(2,3-dihydro-1H-inden-2-yl)-3-oxopiperazin-2-yl]-N-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]acetamide

• ChemBase编号: 368444
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: N1(C(CC(=O)N(Cc2cn(nc2)C)C)C(=O)NCC1)C1Cc2c(C1)cccc2
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(Cc1cnn(c1)C)C)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C21H27N5O2/c1-24(13-15-12-23-25(2)14-15)20(27)11-19-21(28)22-7-8-26(19)18-9-16-5-3-4-6-17(16)10-18/h3-6,12,14,18-19H,7-11,13H2,1-2H3,(H,22,28)
• InChIKey: YGDXLGFYNBXAML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(2,3-dihydro-1H-inden-2-yl)-3-oxopiperazin-2-yl]-N-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]acetamide
• IUPAC传统名: 2-[1-(2,3-dihydro-1H-inden-2-yl)-3-oxopiperazin-2-yl]-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]acetamide
• 别名: 2-[1-(2,3-dihydro-1H-inden-2-yl)-3-oxo-2-piperazinyl]-N-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.995631
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.91794336
• LogD (pH = 7.4): 0.54828423
• Log P: 0.7458462
• 摩尔折射率: 118.8309 cm^3
• 极化性: 41.08142 Å^3
• 极化表面积: 70.47 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: 5
• 质子供体: 1
• Log P: 1.28
• LOG S: -1.93
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 5