2-{[5-(3-acetylphenoxymethyl)-1H-pyrazol-3-yl]formamido}-N,2-dimethylpropanamide

• ChemBase编号: 739375
• 分子式: C18H22N4O4
• 平均质量: 358.39168
• 单一同位素质量: 358.1641052
• SMILES: c1(n[nH]c(c1)COc1cc(C(=O)C)ccc1)C(=O)NC(C(=O)NC)(C)C
• Canonical SMILES: CNC(=O)C(NC(=O)c1n[nH]c(c1)COc1cccc(c1)C(=O)C)(C)C
• InChI: InChI=1S/C18H22N4O4/c1-11(23)12-6-5-7-14(8-12)26-10-13-9-15(22-21-13)16(24)20-18(2,3)17(25)19-4/h5-9H,10H2,1-4H3,(H,19,25)(H,20,24)(H,21,22)
• InChIKey: GCBVLRFJFAIXMC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.096929
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.67818546
• LogD (pH = 7.4): 0.66986686
• Log P: 0.6782939
• 摩尔折射率: 96.7153 cm^3
• 极化性: 36.294865 Å^3
• 极化表面积: 113.18 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: 3
• Log P: -0.41
• LOG S: -2.77
• 极化表面积: 113.18 Å^2
• 可自由旋转的化学键: 7