2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-N-[3-(2-oxo-1,2-dihydropyridin-1-yl)propyl]acetamide

• ChemBase编号: 422127
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: n1(nc(c(c1C)CC(=O)NCCCn1c(=O)cccc1)C)c1ccccc1
• Canonical SMILES: O=C(Cc1c(C)nn(c1C)c1ccccc1)NCCCn1ccccc1=O
• InChI: InChI=1S/C21H24N4O2/c1-16-19(17(2)25(23-16)18-9-4-3-5-10-18)15-20(26)22-12-8-14-24-13-7-6-11-21(24)27/h3-7,9-11,13H,8,12,14-15H2,1-2H3,(H,22,26)
• InChIKey: ILAPTBCHTSNSFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-N-[3-(2-oxo-1,2-dihydropyridin-1-yl)propyl]acetamide
• IUPAC传统名: 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[3-(2-oxopyridin-1-yl)propyl]acetamide
• 别名: 2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-N-[3-(2-oxopyridin-1(2H)-yl)propyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.684924
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5725486
• LogD (pH = 7.4): 1.573439
• Log P: 1.5734503
• 摩尔折射率: 108.0258 cm^3
• 极化性: 40.547855 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.43
• LOG S: -3.08
• 极化表面积: 68.92 Å^2
• 可自由旋转的化学键: 7