N-[(1,5-dimethyl-1H-pyrazol-3-yl)methyl]-2-{3-oxo-1-[(2E)-3-phenylprop-2-en-1-yl]piperazin-2-yl}acetamide

• ChemBase编号: 713011
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: n1n(c(cc1CNC(=O)CC1C(=O)NCCN1C/C=C/c1ccccc1)C)C
• Canonical SMILES: O=C(CC1N(CCNC1=O)C/C=C/c1ccccc1)NCc1nn(c(c1)C)C
• InChI: InChI=1S/C21H27N5O2/c1-16-13-18(24-25(16)2)15-23-20(27)14-19-21(28)22-10-12-26(19)11-6-9-17-7-4-3-5-8-17/h3-9,13,19H,10-12,14-15H2,1-2H3,(H,22,28)(H,23,27)/b9-6+
• InChIKey: JNNFWANTDOGKAW-RMKNXTFCSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,5-dimethyl-1H-pyrazol-3-yl)methyl]-2-{3-oxo-1-[(2E)-3-phenylprop-2-en-1-yl]piperazin-2-yl}acetamide
• IUPAC传统名: N-[(1,5-dimethylpyrazol-3-yl)methyl]-2-{3-oxo-1-[(2E)-3-phenylprop-2-en-1-yl]piperazin-2-yl}acetamide
• 别名: N-[(1,5-dimethyl-1H-pyrazol-3-yl)methyl]-2-{3-oxo-1-[(2E)-3-phenyl-2-propen-1-yl]-2-piperazinyl}acetamide

理论计算性质

JChem

• Acid pKa: 13.705427
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.3725187
• LogD (pH = 7.4): 1.0061044
• Log P: 1.0248022
• 摩尔折射率: 121.1455 cm^3
• 极化性: 41.7148 Å^3
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.85
• LOG S: -2.94
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 7