5-(3-acetylphenoxymethyl)-N-methyl-N-(pyridin-3-ylmethyl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 745718
• 分子式: C20H20N4O3
• 平均质量: 364.3978
• 单一同位素质量: 364.15354052
• SMILES: c1(n[nH]c(c1)COc1cc(C(=O)C)ccc1)C(=O)N(Cc1cnccc1)C
• Canonical SMILES: CN(C(=O)c1n[nH]c(c1)COc1cccc(c1)C(=O)C)Cc1cccnc1
• InChI: InChI=1S/C20H20N4O3/c1-14(25)16-6-3-7-18(9-16)27-13-17-10-19(23-22-17)20(26)24(2)12-15-5-4-8-21-11-15/h3-11H,12-13H2,1-2H3,(H,22,23)
• InChIKey: GPIZIBGYCWTCJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-acetylphenoxymethyl)-N-methyl-N-(pyridin-3-ylmethyl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-(3-acetylphenoxymethyl)-N-methyl-N-(pyridin-3-ylmethyl)-1H-pyrazole-3-carboxamide
• 别名: 5-[(3-acetylphenoxy)methyl]-N-methyl-N-(3-pyridinylmethyl)-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.082629
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4402375
• LogD (pH = 7.4): 1.5106351
• Log P: 1.5125238
• 摩尔折射率: 102.057 cm^3
• 极化性: 38.20925 Å^3
• 极化表面积: 88.18 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: 1
• Log P: 1.46
• LOG S: -3.59
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 7