2-(3-acetyl-1H-pyrazol-1-yl)-N-(1-methyl-3-phenyl-1H-pyrazol-5-yl)acetamide

• ChemBase编号: 396262
• 分子式: C17H17N5O2
• 平均质量: 323.34918
• 单一同位素质量: 323.13822481
• SMILES: c1(cc(nn1C)c1ccccc1)NC(=O)Cn1nc(cc1)C(=O)C
• Canonical SMILES: O=C(Nc1cc(nn1C)c1ccccc1)Cn1ccc(n1)C(=O)C
• InChI: InChI=1S/C17H17N5O2/c1-12(23)14-8-9-22(20-14)11-17(24)18-16-10-15(19-21(16)2)13-6-4-3-5-7-13/h3-10H,11H2,1-2H3,(H,18,24)
• InChIKey: KQMJGLAAWBIRKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-acetyl-1H-pyrazol-1-yl)-N-(1-methyl-3-phenyl-1H-pyrazol-5-yl)acetamide
• IUPAC传统名: 2-(3-acetylpyrazol-1-yl)-N-(2-methyl-5-phenylpyrazol-3-yl)acetamide
• 别名: 2-(3-acetyl-1H-pyrazol-1-yl)-N-(1-methyl-3-phenyl-1H-pyrazol-5-yl)acetamide

理论计算性质

JChem

• Acid pKa: 12.986054
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8070365
• LogD (pH = 7.4): 1.8071136
• Log P: 1.8071157
• 摩尔折射率: 112.275 cm^3
• 极化性: 34.87258 Å^3
• 极化表面积: 81.81 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: 1.79
• LOG S: -3.09
• 极化表面积: 81.81 Å^2
• 可自由旋转的化学键: 5