2-[1-(2,2-dimethylpropyl)-3-oxopiperazin-2-yl]-N-{2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]ethyl}acetamide

• ChemBase编号: 465551
• 分子式: C16H28N6O2S
• 平均质量: 368.49752
• 单一同位素质量: 368.19944517
• SMILES: n1c([nH]nc1C)SCCNC(=O)CC1N(CC(C)(C)C)CCNC1=O
• Canonical SMILES: O=C(CC1N(CCNC1=O)CC(C)(C)C)NCCSc1[nH]nc(n1)C
• InChI: InChI=1S/C16H28N6O2S/c1-11-19-15(21-20-11)25-8-6-17-13(23)9-12-14(24)18-5-7-22(12)10-16(2,3)4/h12H,5-10H2,1-4H3,(H,17,23)(H,18,24)(H,19,20,21)
• InChIKey: AVJJBOPSVGDGRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(2,2-dimethylpropyl)-3-oxopiperazin-2-yl]-N-{2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]ethyl}acetamide
• IUPAC传统名: 2-[1-(2,2-dimethylpropyl)-3-oxopiperazin-2-yl]-N-{2-[(5-methyl-2H-1,2,4-triazol-3-yl)sulfanyl]ethyl}acetamide
• 别名: 2-[1-(2,2-dimethylpropyl)-3-oxo-2-piperazinyl]-N-{2-[(3-methyl-1H-1,2,4-triazol-5-yl)thio]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 8.392922
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.7661983
• LogD (pH = 7.4): 0.7294941
• Log P: 0.79175425
• 摩尔折射率: 100.2234 cm^3
• 极化性: 38.284298 Å^3
• 极化表面积: 103.01 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 2.17
• LOG S: -1.58
• 极化表面积: 103.01 Å^2
• 可自由旋转的化学键: 8