2-[2,5-dioxo-3-phenyl-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]-N-methyl-N-[(5-propyl-1H-pyrazol-3-yl)methyl]acetamide

• ChemBase编号: 626172
• 分子式: C25H28N4O3S
• 平均质量: 464.57982
• 单一同位素质量: 464.18821178
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N(Cc1n[nH]c(c1)CCC)C)c1ccccc1)Cc1sccc1
• Canonical SMILES: CCCc1[nH]nc(c1)CN(C(=O)CC1(CC(=O)N(C1=O)Cc1cccs1)c1ccccc1)C
• InChI: InChI=1S/C25H28N4O3S/c1-3-8-19-13-20(27-26-19)16-28(2)22(30)14-25(18-9-5-4-6-10-18)15-23(31)29(24(25)32)17-21-11-7-12-33-21/h4-7,9-13H,3,8,14-17H2,1-2H3,(H,26,27)
• InChIKey: GVLRRBXLKUZSCT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.400021
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.14174
• LogD (pH = 7.4): 3.1418796
• Log P: 3.1418815
• 摩尔折射率: 127.7856 cm^3
• 极化性: 48.770004 Å^3
• 极化表面积: 86.37 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: 4
• 质子供体: 1
• Log P: 3.43
• LOG S: -6.61
• 极化表面积: 86.37 Å^2
• 可自由旋转的化学键: 7