N-(3-ethyl-4-methyl-1-phenyl-1H-pyrazol-5-yl)quinoxaline-5-carboxamide

• ChemBase编号: 488117
• 分子式: C21H19N5O
• 平均质量: 357.40846
• 单一同位素质量: 357.15896025
• SMILES: c1(n(nc(c1C)CC)c1ccccc1)NC(=O)c1c2nccnc2ccc1
• Canonical SMILES: CCc1nn(c(c1C)NC(=O)c1cccc2c1nccn2)c1ccccc1
• InChI: InChI=1S/C21H19N5O/c1-3-17-14(2)20(26(25-17)15-8-5-4-6-9-15)24-21(27)16-10-7-11-18-19(16)23-13-12-22-18/h4-13H,3H2,1-2H3,(H,24,27)
• InChIKey: QRHJOMZOFFCQOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-ethyl-4-methyl-1-phenyl-1H-pyrazol-5-yl)quinoxaline-5-carboxamide
• IUPAC传统名: N-(5-ethyl-4-methyl-2-phenylpyrazol-3-yl)quinoxaline-5-carboxamide
• 别名: N-(3-ethyl-4-methyl-1-phenyl-1H-pyrazol-5-yl)quinoxaline-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.379418
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.9112172
• LogD (pH = 7.4): 3.9113934
• Log P: 3.9114
• 摩尔折射率: 104.8585 cm^3
• 极化性: 41.146797 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.95
• LOG S: -4.33
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 4