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

• ChemBase编号: 861691
• 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)NC(Cn1nccc1)c1ccccc1
• Canonical SMILES: O=C(C(=O)c1cccn1C)NC(c1ccccc1)Cn1cccn1
• InChI: InChI=1S/C18H18N4O2/c1-21-11-5-9-16(21)17(23)18(24)20-15(13-22-12-6-10-19-22)14-7-3-2-4-8-14/h2-12,15H,13H2,1H3,(H,20,24)
• InChIKey: SPQUYNDCGIYQDT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.900428
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1444724
• LogD (pH = 7.4): 2.1445897
• Log P: 2.1446033
• 摩尔折射率: 101.7828 cm^3
• 极化性: 34.42053 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: 1.38
• LOG S: -2.73
• 极化表面积: 68.92 Å^2
• 可自由旋转的化学键: 6