2-[3-(2-chlorophenyl)-1-(2-methoxyethyl)-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]acetamide

• ChemBase编号: 680335
• 分子式: C21H25ClN4O4
• 平均质量: 432.9006
• 单一同位素质量: 432.15643298
• SMILES: C1(C(=O)N(C(=O)C1)CCOC)(CC(=O)N(Cc1n[nH]c(c1)C)C)c1c(Cl)cccc1
• Canonical SMILES: COCCN1C(=O)CC(C1=O)(CC(=O)N(Cc1n[nH]c(c1)C)C)c1ccccc1Cl
• InChI: InChI=1S/C21H25ClN4O4/c1-14-10-15(24-23-14)13-25(2)18(27)11-21(16-6-4-5-7-17(16)22)12-19(28)26(20(21)29)8-9-30-3/h4-7,10H,8-9,11-13H2,1-3H3,(H,23,24)
• InChIKey: GTISHNGYABIIQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(2-chlorophenyl)-1-(2-methoxyethyl)-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]acetamide
• IUPAC传统名: 2-[3-(2-chlorophenyl)-1-(2-methoxyethyl)-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]acetamide
• 别名: 2-[3-(2-chlorophenyl)-1-(2-methoxyethyl)-2,5-dioxo-3-pyrrolidinyl]-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.482881
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0943414
• LogD (pH = 7.4): 1.0945029
• Log P: 1.094505
• 摩尔折射率: 113.0064 cm^3
• 极化性: 43.150314 Å^3
• 极化表面积: 95.6 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.49
• LOG S: -4.69
• 极化表面积: 95.6 Å^2
• 可自由旋转的化学键: 7