2-[3-oxo-1-(thiophen-2-ylmethyl)piperazin-2-yl]-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}acetamide

• ChemBase编号: 738433
• 分子式: C21H23N5O2S
• 平均质量: 409.50462
• 单一同位素质量: 409.157246
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1ccc(n2nccc2)cc1)Cc1sccc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1cccs1)NCc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C21H23N5O2S/c27-20(23-14-16-4-6-17(7-5-16)26-10-2-8-24-26)13-19-21(28)22-9-11-25(19)15-18-3-1-12-29-18/h1-8,10,12,19H,9,11,13-15H2,(H,22,28)(H,23,27)
• InChIKey: DXODZONJQFDUBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-oxo-1-(thiophen-2-ylmethyl)piperazin-2-yl]-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}acetamide
• IUPAC传统名: 2-[3-oxo-1-(thiophen-2-ylmethyl)piperazin-2-yl]-N-{[4-(pyrazol-1-yl)phenyl]methyl}acetamide
• 别名: 2-[3-oxo-1-(2-thienylmethyl)-2-piperazinyl]-N-[4-(1H-pyrazol-1-yl)benzyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.099295
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6339009
• LogD (pH = 7.4): 1.6492926
• Log P: 1.7046932
• 摩尔折射率: 112.5476 cm^3
• 极化性: 43.59675 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: 2.52
• LOG S: -2.87
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 7