2-(1-methyl-1H-pyrrol-2-yl)-2-oxo-N-[2-(1-phenyl-1H-pyrazol-4-yl)ethyl]acetamide

• ChemBase编号: 509771
• 分子式: C18H18N4O2
• 平均质量: 322.36112
• 单一同位素质量: 322.14297584
• SMILES: C(=O)(c1n(ccc1)C)C(=O)NCCc1cn(nc1)c1ccccc1
• Canonical SMILES: O=C(C(=O)c1cccn1C)NCCc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C18H18N4O2/c1-21-11-5-8-16(21)17(23)18(24)19-10-9-14-12-20-22(13-14)15-6-3-2-4-7-15/h2-8,11-13H,9-10H2,1H3,(H,19,24)
• InChIKey: AKNNAUPBPRQUGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-methyl-1H-pyrrol-2-yl)-2-oxo-N-[2-(1-phenyl-1H-pyrazol-4-yl)ethyl]acetamide
• IUPAC传统名: 2-(1-methylpyrrol-2-yl)-2-oxo-N-[2-(1-phenylpyrazol-4-yl)ethyl]acetamide
• 别名: 2-(1-methyl-1H-pyrrol-2-yl)-2-oxo-N-[2-(1-phenyl-1H-pyrazol-4-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.95601
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2296953
• LogD (pH = 7.4): 2.2297335
• Log P: 2.2297351
• 摩尔折射率: 92.2369 cm^3
• 极化性: 35.0925 Å^3
• 极化表面积: 68.92 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: 3
• 质子供体: 1
• Log P: 1.35
• LOG S: -2.7
• 极化表面积: 68.92 Å^2
• 可自由旋转的化学键: 6