N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-2-[2,5-dioxo-3-phenyl-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]-N-methylacetamide

• ChemBase编号: 422219
• 分子式: C24H26N4O3S
• 平均质量: 450.55324
• 单一同位素质量: 450.17256171
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N(Cc1c(nn(c1)C)C)C)c1ccccc1)Cc1sccc1
• Canonical SMILES: O=C(N(Cc1cn(nc1C)C)C)CC1(CC(=O)N(C1=O)Cc1cccs1)c1ccccc1
• InChI: InChI=1S/C24H26N4O3S/c1-17-18(15-27(3)25-17)14-26(2)21(29)12-24(19-8-5-4-6-9-19)13-22(30)28(23(24)31)16-20-10-7-11-32-20/h4-11,15H,12-14,16H2,1-3H3
• InChIKey: VKPUWAYFMJYDMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-2-[2,5-dioxo-3-phenyl-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]-N-methylacetamide
• IUPAC传统名: N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-[2,5-dioxo-3-phenyl-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]-N-methylacetamide
• 别名: N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-2-[2,5-dioxo-3-phenyl-1-(2-thienylmethyl)-3-pyrrolidinyl]-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 18.559689
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1480975
• LogD (pH = 7.4): 2.1487944
• Log P: 2.1488032
• 摩尔折射率: 133.8406 cm^3
• 极化性: 46.85273 Å^3
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.34
• LOG S: -5.11
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 7