2-{1-[5-(3-acetylphenoxymethyl)-1H-pyrazol-3-yl]-N-methylformamido}-N-methylacetamide

• ChemBase编号: 747466
• 分子式: C17H20N4O4
• 平均质量: 344.3651
• 单一同位素质量: 344.14845514
• SMILES: c1(n[nH]c(c1)COc1cc(C(=O)C)ccc1)C(=O)N(CC(=O)NC)C
• Canonical SMILES: CNC(=O)CN(C(=O)c1n[nH]c(c1)COc1cccc(c1)C(=O)C)C
• InChI: InChI=1S/C17H20N4O4/c1-11(22)12-5-4-6-14(7-12)25-10-13-8-15(20-19-13)17(24)21(3)9-16(23)18-2/h4-8H,9-10H2,1-3H3,(H,18,23)(H,19,20)
• InChIKey: WOXYXCXMMLDHIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[5-(3-acetylphenoxymethyl)-1H-pyrazol-3-yl]-N-methylformamido}-N-methylacetamide
• IUPAC传统名: 2-{1-[5-(3-acetylphenoxymethyl)-1H-pyrazol-3-yl]-N-methylformamido}-N-methylacetamide
• 别名: 5-[(3-acetylphenoxy)methyl]-N-methyl-N-[2-(methylamino)-2-oxoethyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.078026
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.0995726
• LogD (pH = 7.4): -0.10044847
• Log P: -0.099560186
• 摩尔折射率: 92.4048 cm^3
• 极化性: 34.463543 Å^3
• 极化表面积: 104.39 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: 5
• 质子供体: 2
• Log P: -1.52
• LOG S: -1.72
• 极化表面积: 104.39 Å^2
• 可自由旋转的化学键: 7