N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 72288
• 分子式: C15H15N5O2
• 平均质量: 297.3119
• 单一同位素质量: 297.12257475
• SMILES: [nH]1nc(cc1)C(=O)Nc1c(=O)n(n(c1C)C)c1ccccc1
• Canonical SMILES: O=C(c1n[nH]cc1)Nc1c(C)n(n(c1=O)c1ccccc1)C
• InChI: InChI=1S/C15H15N5O2/c1-10-13(17-14(21)12-8-9-16-18-12)15(22)20(19(10)2)11-6-4-3-5-7-11/h3-9H,1-2H3,(H,16,18)(H,17,21)
• InChIKey: FWYUYGNGIDBUFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1H-pyrazole-3-carboxamide
• 别名: N-(1,5-Dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-1H-pyrazole-3-carboxamide

登记号

• PubChem SID: 162104098
• PubChem CID: 668385

理论计算性质

• Acid pKa: 11.33196
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6980196
• LogD (pH = 7.4): 0.6979762
• Log P: 0.69802195
• 摩尔折射率: 83.4714 cm^3
• 极化性: 30.17292 Å^3
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT