N-[1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]-3-(3-methoxyphenyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 720448
• 分子式: C18H22N4O4
• 平均质量: 358.39168
• 单一同位素质量: 358.1641052
• SMILES: c1(cc(n[nH]1)c1cc(OC)ccc1)C(=O)NC1CC(=O)N(C1)CCOC
• Canonical SMILES: COCCN1CC(CC1=O)NC(=O)c1[nH]nc(c1)c1cccc(c1)OC
• InChI: InChI=1S/C18H22N4O4/c1-25-7-6-22-11-13(9-17(22)23)19-18(24)16-10-15(20-21-16)12-4-3-5-14(8-12)26-2/h3-5,8,10,13H,6-7,9,11H2,1-2H3,(H,19,24)(H,20,21)
• InChIKey: AYIGDVSMGUAFAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]-3-(3-methoxyphenyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]-5-(3-methoxyphenyl)-2H-pyrazole-3-carboxamide
• 别名: N-[1-(2-methoxyethyl)-5-oxo-3-pyrrolidinyl]-3-(3-methoxyphenyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.355952
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.34374762
• LogD (pH = 7.4): 0.33916104
• Log P: 0.34382388
• 摩尔折射率: 95.9697 cm^3
• 极化性: 37.523594 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: -0.66
• LOG S: -2.56
• 极化表面积: 96.55 Å^2
• 可自由旋转的化学键: 7