2-[3-(3-fluorophenyl)-2,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-N-methyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]acetamide

• ChemBase编号: 623397
• 分子式: C25H26FN5O3
• 平均质量: 463.5040432
• 单一同位素质量: 463.20196794
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N(CCc1cn(nc1)C)C)c1cc(F)ccc1)Cc1cnccc1
• Canonical SMILES: Fc1cccc(c1)C1(CC(=O)N(CCc2cnn(c2)C)C)CC(=O)N(C1=O)Cc1cccnc1
• InChI: InChI=1S/C25H26FN5O3/c1-29(10-8-19-15-28-30(2)16-19)22(32)12-25(20-6-3-7-21(26)11-20)13-23(33)31(24(25)34)17-18-5-4-9-27-14-18/h3-7,9,11,14-16H,8,10,12-13,17H2,1-2H3
• InChIKey: RXCZUEWZHJYPBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(3-fluorophenyl)-2,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-N-methyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]acetamide
• IUPAC传统名: 2-[3-(3-fluorophenyl)-2,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-N-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]acetamide
• 别名: 2-[3-(3-fluorophenyl)-2,5-dioxo-1-(3-pyridinylmethyl)-3-pyrrolidinyl]-N-methyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 18.562899
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2463622
• LogD (pH = 7.4): 1.3172392
• Log P: 1.3182424
• 摩尔折射率: 135.1737 cm^3
• 极化性: 47.06283 Å^3
• 极化表面积: 88.4 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.04
• LOG S: -4.9
• 极化表面积: 88.4 Å^2
• 可自由旋转的化学键: 8