5-(2-methoxyphenoxymethyl)-N-(1-methyl-2-oxopyrrolidin-3-yl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 850202
• 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)COc1c(OC)cccc1)C(=O)NC1C(=O)N(CC1)C
• Canonical SMILES: COc1ccccc1OCc1[nH]nc(c1)C(=O)NC1CCN(C1=O)C
• InChI: InChI=1S/C17H20N4O4/c1-21-8-7-12(17(21)23)18-16(22)13-9-11(19-20-13)10-25-15-6-4-3-5-14(15)24-2/h3-6,9,12H,7-8,10H2,1-2H3,(H,18,22)(H,19,20)
• InChIKey: MITPLKPUXYJLTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-methoxyphenoxymethyl)-N-(1-methyl-2-oxopyrrolidin-3-yl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-(2-methoxyphenoxymethyl)-N-(1-methyl-2-oxopyrrolidin-3-yl)-1H-pyrazole-3-carboxamide
• 别名: 5-[(2-methoxyphenoxy)methyl]-N-(1-methyl-2-oxopyrrolidin-3-yl)-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.100084
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.28540444
• LogD (pH = 7.4): 0.2771455
• Log P: 0.28551212
• 摩尔折射率: 91.1069 cm^3
• 极化性: 34.365932 Å^3
• 极化表面积: 96.55 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.93
• LOG S: -2.23
• 极化表面积: 96.55 Å^2
• 可自由旋转的化学键: 6