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

• ChemBase编号: 339550
• 分子式: C22H27ClN4O4
• 平均质量: 446.92718
• 单一同位素质量: 446.17208304
• SMILES: C1(C(=O)N(C(=O)C1)CCCOC)(CC(=O)N(Cc1n[nH]c(c1)C)C)c1c(Cl)cccc1
• Canonical SMILES: COCCCN1C(=O)CC(C1=O)(CC(=O)N(Cc1n[nH]c(c1)C)C)c1ccccc1Cl
• InChI: InChI=1S/C22H27ClN4O4/c1-15-11-16(25-24-15)14-26(2)19(28)12-22(17-7-4-5-8-18(17)23)13-20(29)27(21(22)30)9-6-10-31-3/h4-5,7-8,11H,6,9-10,12-14H2,1-3H3,(H,24,25)
• InChIKey: JNTNJRLYVLMRKF-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-[(5-methyl-1H-pyrazol-3-yl)methyl]acetamide
• IUPAC传统名: 2-[3-(2-chlorophenyl)-1-(3-methoxypropyl)-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]acetamide
• 别名: 2-[3-(2-chlorophenyl)-1-(3-methoxypropyl)-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: 14.482882
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1543012
• LogD (pH = 7.4): 1.1544626
• Log P: 1.1544647
• 摩尔折射率: 117.8718 cm^3
• 极化性: 44.98138 Å^3
• 极化表面积: 95.6 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.65
• LOG S: -5.06
• 极化表面积: 95.6 Å^2
• 可自由旋转的化学键: 8