N-[1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)ethyl]-2-oxo-2-phenylacetamide

• ChemBase编号: 533715
• 分子式: C20H19N3O2
• 平均质量: 333.38376
• 单一同位素质量: 333.14772686
• SMILES: c1(c(n(nc1)c1ccccc1)C)C(NC(=O)C(=O)c1ccccc1)C
• Canonical SMILES: O=C(C(=O)NC(c1cnn(c1C)c1ccccc1)C)c1ccccc1
• InChI: InChI=1S/C20H19N3O2/c1-14(22-20(25)19(24)16-9-5-3-6-10-16)18-13-21-23(15(18)2)17-11-7-4-8-12-17/h3-14H,1-2H3,(H,22,25)
• InChIKey: LQKZRIQQARACIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)ethyl]-2-oxo-2-phenylacetamide
• IUPAC传统名: N-[1-(5-methyl-1-phenylpyrazol-4-yl)ethyl]-2-oxo-2-phenylacetamide
• 别名: N-[1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)ethyl]-2-oxo-2-phenylacetamide

理论计算性质

JChem

• Acid pKa: 12.2389965
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3335547
• LogD (pH = 7.4): 3.3336422
• Log P: 3.333649
• 摩尔折射率: 97.5174 cm^3
• 极化性: 37.38489 Å^3
• 极化表面积: 63.99 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: 1
• Log P: 3.29
• LOG S: -5.17
• 极化表面积: 63.99 Å^2
• 可自由旋转的化学键: 5