5-oxo-1-phenyl-N-{[3-(pyrazin-2-yl)-1H-1,2,4-triazol-5-yl]methyl}-2,5-dihydro-1H-pyrazole-3-carboxamide

• ChemBase编号: 607625
• 分子式: C17H14N8O2
• 平均质量: 362.34546
• 单一同位素质量: 362.12397173
• SMILES: c1([nH]n(c(=O)c1)c1ccccc1)C(=O)NCc1nc(n[nH]1)c1nccnc1
• Canonical SMILES: O=C(c1[nH]n(c(=O)c1)c1ccccc1)NCc1[nH]nc(n1)c1cnccn1
• InChI: InChI=1S/C17H14N8O2/c26-15-8-12(24-25(15)11-4-2-1-3-5-11)17(27)20-10-14-21-16(23-22-14)13-9-18-6-7-19-13/h1-9,24H,10H2,(H,20,27)(H,21,22,23)
• InChIKey: FAHQGKQVOFSSIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-oxo-1-phenyl-N-{[3-(pyrazin-2-yl)-1H-1,2,4-triazol-5-yl]methyl}-2,5-dihydro-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-oxo-1-phenyl-N-{[5-(pyrazin-2-yl)-2H-1,2,4-triazol-3-yl]methyl}-2H-pyrazole-3-carboxamide
• 别名: 5-oxo-1-phenyl-N-[(3-pyrazin-2-yl-1H-1,2,4-triazol-5-yl)methyl]-2,5-dihydro-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 5.0434723
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -0.31343642
• LogD (pH = 7.4): -1.1508905
• Log P: 0.22251385
• 摩尔折射率: 117.8665 cm^3
• 极化性: 36.17057 Å^3
• 极化表面积: 128.79 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 0.08
• LOG S: -3.22
• 极化表面积: 134.24 Å^2
• 可自由旋转的化学键: 5