2-[3-oxo-1-(pyridin-3-ylmethyl)piperazin-2-yl]-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]acetamide

• ChemBase编号: 469850
• 分子式: C18H25N7O2
• 平均质量: 371.4368
• 单一同位素质量: 371.20697308
• SMILES: c1(n(cnn1)CCC)CNC(=O)CC1N(Cc2cnccc2)CCNC1=O
• Canonical SMILES: CCCn1cnnc1CNC(=O)CC1C(=O)NCCN1Cc1cccnc1
• InChI: InChI=1S/C18H25N7O2/c1-2-7-25-13-22-23-16(25)11-21-17(26)9-15-18(27)20-6-8-24(15)12-14-4-3-5-19-10-14/h3-5,10,13,15H,2,6-9,11-12H2,1H3,(H,20,27)(H,21,26)
• InChIKey: SOYLPSZEHYVKMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-oxo-1-(pyridin-3-ylmethyl)piperazin-2-yl]-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]acetamide
• IUPAC传统名: 2-[3-oxo-1-(pyridin-3-ylmethyl)piperazin-2-yl]-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]acetamide
• 别名: 2-[3-oxo-1-(3-pyridinylmethyl)-2-piperazinyl]-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.028295
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.9728208
• LogD (pH = 7.4): -1.4284306
• Log P: -1.414428
• 摩尔折射率: 101.8064 cm^3
• 极化性: 38.38492 Å^3
• 极化表面积: 105.04 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: 6
• 质子供体: 2
• Log P: -1.8
• LOG S: -0.38
• 极化表面积: 105.04 Å^2
• 可自由旋转的化学键: 8