2-[1-(3-methoxypropyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]-N-methyl-N-[(5-propyl-1H-pyrazol-3-yl)methyl]acetamide

• ChemBase编号: 319308
• 分子式: C24H32N4O4
• 平均质量: 440.53528
• 单一同位素质量: 440.24235552
• SMILES: C1(C(=O)N(C(=O)C1)CCCOC)(CC(=O)N(Cc1n[nH]c(c1)CCC)C)c1ccccc1
• Canonical SMILES: CCCc1[nH]nc(c1)CN(C(=O)CC1(CC(=O)N(C1=O)CCCOC)c1ccccc1)C
• InChI: InChI=1S/C24H32N4O4/c1-4-9-19-14-20(26-25-19)17-27(2)21(29)15-24(18-10-6-5-7-11-18)16-22(30)28(23(24)31)12-8-13-32-3/h5-7,10-11,14H,4,8-9,12-13,15-17H2,1-3H3,(H,25,26)
• InChIKey: WPCBYRUWEKKTRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(3-methoxypropyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]-N-methyl-N-[(5-propyl-1H-pyrazol-3-yl)methyl]acetamide
• IUPAC传统名: 2-[1-(3-methoxypropyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]-N-methyl-N-[(5-propyl-1H-pyrazol-3-yl)methyl]acetamide
• 别名: 2-[1-(3-methoxypropyl)-2,5-dioxo-3-phenyl-3-pyrrolidinyl]-N-methyl-N-[(5-propyl-1H-pyrazol-3-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.400023
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5173699
• LogD (pH = 7.4): 1.5175092
• Log P: 1.5175111
• 摩尔折射率: 122.192 cm^3
• 极化性: 46.743847 Å^3
• 极化表面积: 95.6 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.99
• LOG S: -5.54
• 极化表面积: 95.6 Å^2
• 可自由旋转的化学键: 8