2-(1-phenyl-5-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}-1H-1,2,4-triazol-3-yl)acetamide

• ChemBase编号: 764387
• 分子式: C19H22N8O
• 平均质量: 378.43098
• 单一同位素质量: 378.19165736
• SMILES: c1(n(nc(n1)CC(=O)N)c1ccccc1)CN1CCN(c2ncccn2)CC1
• Canonical SMILES: NC(=O)Cc1nc(n(n1)c1ccccc1)CN1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C19H22N8O/c20-16(28)13-17-23-18(27(24-17)15-5-2-1-3-6-15)14-25-9-11-26(12-10-25)19-21-7-4-8-22-19/h1-8H,9-14H2,(H2,20,28)
• InChIKey: AMRZYGRAWIGGMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-phenyl-5-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}-1H-1,2,4-triazol-3-yl)acetamide
• IUPAC传统名: 2-(1-phenyl-5-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}-1,2,4-triazol-3-yl)acetamide
• 别名: 2-{1-phenyl-5-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1H-1,2,4-triazol-3-yl}acetamide

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.950743
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.1168336
• LogD (pH = 7.4): 1.4463487
• Log P: 1.4526819
• 摩尔折射率: 107.4131 cm^3
• 极化性: 40.364918 Å^3
• 极化表面积: 106.06 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 1
• Log P: 1.74
• LOG S: -3.44
• 极化表面积: 106.06 Å^2