2-[1-(2,3-dihydro-1H-inden-2-yl)-3-oxopiperazin-2-yl]-N-[(1,5-dimethyl-1H-pyrazol-3-yl)methyl]acetamide

• ChemBase编号: 741680
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1nn(c(c1)C)C)C1Cc2c(C1)cccc2
• Canonical SMILES: O=C(CC1C(=O)NCCN1C1Cc2c(C1)cccc2)NCc1nn(c(c1)C)C
• InChI: InChI=1S/C21H27N5O2/c1-14-9-17(24-25(14)2)13-23-20(27)12-19-21(28)22-7-8-26(19)18-10-15-5-3-4-6-16(15)11-18/h3-6,9,18-19H,7-8,10-13H2,1-2H3,(H,22,28)(H,23,27)
• InChIKey: PMNGAVVYFVZZOA-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-[(1,5-dimethyl-1H-pyrazol-3-yl)methyl]acetamide
• IUPAC传统名: 2-[1-(2,3-dihydro-1H-inden-2-yl)-3-oxopiperazin-2-yl]-N-[(1,5-dimethylpyrazol-3-yl)methyl]acetamide
• 别名: 2-[1-(2,3-dihydro-1H-inden-2-yl)-3-oxo-2-piperazinyl]-N-[(1,5-dimethyl-1H-pyrazol-3-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.75542
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.8233591
• LogD (pH = 7.4): 0.6193536
• Log P: 0.80320334
• 摩尔折射率: 118.5617 cm^3
• 极化性: 41.00439 Å^3
• 极化表面积: 79.26 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: 2
• Log P: 1.37
• LOG S: -2.9
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 5