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

• ChemBase编号: 794570
• 分子式: C18H24N6O2S
• 平均质量: 388.48716
• 单一同位素质量: 388.16814504
• SMILES: n1c([nH]nc1C)SCCNC(=O)CC1N(Cc2ccccc2)CCNC1=O
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccccc1)NCCSc1[nH]nc(n1)C
• InChI: InChI=1S/C18H24N6O2S/c1-13-21-18(23-22-13)27-10-8-19-16(25)11-15-17(26)20-7-9-24(15)12-14-5-3-2-4-6-14/h2-6,15H,7-12H2,1H3,(H,19,25)(H,20,26)(H,21,22,23)
• InChIKey: OKGSEIJDIZNLMO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -3.78
• 极化表面积: 103.01 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 5
• 质子供体: 3
• Log P: 2.05

JChem

• 摩尔折射率: 106.6937 cm^3
• 极化性: 40.492386 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
• Acid pKa: 8.3655205
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.06565964
• LogD (pH = 7.4): 0.97746485
• Log P: 0.9182542