2-[3-(2-chlorophenyl)-1-(3-methoxypropyl)-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]acetamide

• ChemBase编号: 512307
• 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)CCCOC)(CC(=O)N(CCc1cn(nc1)C)C)c1c(Cl)cccc1
• Canonical SMILES: COCCCN1C(=O)CC(C1=O)(CC(=O)N(CCc1cnn(c1)C)C)c1ccccc1Cl
• InChI: InChI=1S/C23H29ClN4O4/c1-26(11-9-17-15-25-27(2)16-17)20(29)13-23(18-7-4-5-8-19(18)24)14-21(30)28(22(23)31)10-6-12-32-3/h4-5,7-8,15-16H,6,9-14H2,1-3H3
• InChIKey: AILQFONEZYETMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(2-chlorophenyl)-1-(3-methoxypropyl)-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]acetamide
• IUPAC传统名: 2-[3-(2-chlorophenyl)-1-(3-methoxypropyl)-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]acetamide
• 别名: 2-[3-(2-chlorophenyl)-1-(3-methoxypropyl)-2,5-dioxo-3-pyrrolidinyl]-N-methyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 18.5591
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2856667
• LogD (pH = 7.4): 1.2857674
• Log P: 1.2857687
• 摩尔折射率: 133.2153 cm^3
• 极化性: 46.812607 Å^3
• 极化表面积: 84.74 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: 6
• 质子供体: 0
• Log P: 1.54
• LOG S: -4.59
• 极化表面积: 84.74 Å^2
• 可自由旋转的化学键: 9