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

• ChemBase编号: 729198
• 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)COc1c(OC)cccc1)C(=O)NC1CC(=O)N(C1)CC
• Canonical SMILES: CCN1CC(CC1=O)NC(=O)c1n[nH]c(c1)COc1ccccc1OC
• InChI: InChI=1S/C18H22N4O4/c1-3-22-10-12(9-17(22)23)19-18(24)14-8-13(20-21-14)11-26-16-7-5-4-6-15(16)25-2/h4-8,12H,3,9-11H2,1-2H3,(H,19,24)(H,20,21)
• InChIKey: LUFNIOBYFJHFOJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.108206
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.66707814
• LogD (pH = 7.4): 0.6589707
• Log P: 0.6671839
• 摩尔折射率: 95.6144 cm^3
• 极化性: 36.196793 Å^3
• 极化表面积: 96.55 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: -0.42
• LOG S: -2.76
• 极化表面积: 96.55 Å^2
• 可自由旋转的化学键: 7