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

• ChemBase编号: 325427
• 分子式: C23H29ClN4O4
• 平均质量: 460.95376
• 单一同位素质量: 460.18773311
• SMILES: C1(C(=O)N(C(=O)C1)CCOC)(CC(=O)N(Cc1n[nH]c(c1)CCC)C)c1c(Cl)cccc1
• Canonical SMILES: CCCc1[nH]nc(c1)CN(C(=O)CC1(CC(=O)N(C1=O)CCOC)c1ccccc1Cl)C
• InChI: InChI=1S/C23H29ClN4O4/c1-4-7-16-12-17(26-25-16)15-27(2)20(29)13-23(18-8-5-6-9-19(18)24)14-21(30)28(22(23)31)10-11-32-3/h5-6,8-9,12H,4,7,10-11,13-15H2,1-3H3,(H,25,26)
• InChIKey: JLGOPTJOOSCDAA-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-propyl-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-propyl-1H-pyrazol-3-yl)methyl]acetamide
• 别名: 2-[3-(2-chlorophenyl)-1-(2-methoxyethyl)-2,5-dioxo-3-pyrrolidinyl]-N-methyl-N-[(5-propyl-1H-pyrazol-3-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.400019
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0614548
• LogD (pH = 7.4): 2.0615942
• Log P: 2.061596
• 摩尔折射率: 122.1314 cm^3
• 极化性: 46.81292 Å^3
• 极化表面积: 95.6 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.55
• LOG S: -5.46
• 极化表面积: 95.6 Å^2
• 可自由旋转的化学键: 7