2-{[(5-phenyl-4H-1,2,4-triazol-3-yl)methyl]amino}-N-(pyrazin-2-yl)acetamide

• ChemBase编号: 419827
• 分子式: C15H15N7O
• 平均质量: 309.3259
• 单一同位素质量: 309.13380814
• SMILES: [nH]1c(nnc1CNCC(=O)Nc1nccnc1)c1ccccc1
• Canonical SMILES: O=C(Nc1cnccn1)CNCc1nnc([nH]1)c1ccccc1
• InChI: InChI=1S/C15H15N7O/c23-14(19-12-8-16-6-7-18-12)10-17-9-13-20-15(22-21-13)11-4-2-1-3-5-11/h1-8,17H,9-10H2,(H,18,19,23)(H,20,21,22)
• InChIKey: FYXBRADSGDDUSA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.259931
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.2539746
• LogD (pH = 7.4): -0.46364903
• Log P: -0.37799245
• 摩尔折射率: 97.2672 cm^3
• 极化性: 32.588863 Å^3
• 极化表面积: 108.48 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 0.05
• LOG S: -2.81
• 极化表面积: 108.48 Å^2
• 可自由旋转的化学键: 6