2-[3-oxo-1-(thiophen-2-ylmethyl)piperazin-2-yl]-N-[2-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]acetamide

• ChemBase编号: 670940
• 分子式: C15H20N6O3S
• 平均质量: 364.4227
• 单一同位素质量: 364.13175953
• SMILES: [nH]1c(=O)[nH]nc1CCNC(=O)CC1N(Cc2sccc2)CCNC1=O
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1cccs1)NCCc1n[nH]c(=O)[nH]1
• InChI: InChI=1S/C15H20N6O3S/c22-13(16-4-3-12-18-15(24)20-19-12)8-11-14(23)17-5-6-21(11)9-10-2-1-7-25-10/h1-2,7,11H,3-6,8-9H2,(H,16,22)(H,17,23)(H2,18,19,20,24)
• InChIKey: ZYSDARGRLZKKIJ-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-[2-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]acetamide
• IUPAC传统名: N-[2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]-2-[3-oxo-1-(thiophen-2-ylmethyl)piperazin-2-yl]acetamide
• 别名: N-[2-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]-2-[3-oxo-1-(2-thienylmethyl)-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 8.55857
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -1.7636971
• LogD (pH = 7.4): -0.805156
• Log P: -0.7271151
• 摩尔折射率: 90.8792 cm^3
• 极化性: 34.941948 Å^3
• 极化表面积: 114.93 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: 4
• Log P: -2.46
• LOG S: -1.07
• 极化表面积: 122.98 Å^2
• 可自由旋转的化学键: 7