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

• ChemBase编号: 768102
• 分子式: C19H16N6O2
• 平均质量: 360.36934
• 单一同位素质量: 360.13347378
• SMILES: c1([nH]n(c(=O)c1)c1ccccc1)C(=O)NCc1c(n2ncnc2)cccc1
• Canonical SMILES: O=C(c1cc(=O)n([nH]1)c1ccccc1)NCc1ccccc1n1ncnc1
• InChI: InChI=1S/C19H16N6O2/c26-18-10-16(23-25(18)15-7-2-1-3-8-15)19(27)21-11-14-6-4-5-9-17(14)24-13-20-12-22-24/h1-10,12-13,23H,11H2,(H,21,27)
• InChIKey: XKNHVJCQUPHAPA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 5.0486455
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.7274432
• LogD (pH = 7.4): 0.047737114
• Log P: 1.242937
• 摩尔折射率: 112.4885 cm^3
• 极化性: 37.89329 Å^3
• 极化表面积: 92.15 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: 4
• 质子供体: 2
• Log P: 1.0
• LOG S: -2.68
• 极化表面积: 97.6 Å^2
• 可自由旋转的化学键: 5