2-[3-(2-fluorophenyl)-1-(2-methoxyethyl)-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-{[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}acetamide

• ChemBase编号: 373350
• 分子式: C27H29FN4O4
• 平均质量: 492.5419632
• 单一同位素质量: 492.21728365
• SMILES: C1(C(=O)N(C(=O)C1)CCOC)(CC(=O)N(Cc1cn(nc1)c1c(C)cccc1)C)c1c(F)cccc1
• Canonical SMILES: COCCN1C(=O)CC(C1=O)(CC(=O)N(Cc1cnn(c1)c1ccccc1C)C)c1ccccc1F
• InChI: InChI=1S/C27H29FN4O4/c1-19-8-4-7-11-23(19)32-18-20(16-29-32)17-30(2)24(33)14-27(21-9-5-6-10-22(21)28)15-25(34)31(26(27)35)12-13-36-3/h4-11,16,18H,12-15,17H2,1-3H3
• InChIKey: QDSVKGSNTMIUHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(2-fluorophenyl)-1-(2-methoxyethyl)-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-{[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}acetamide
• IUPAC传统名: 2-[3-(2-fluorophenyl)-1-(2-methoxyethyl)-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-{[1-(2-methylphenyl)pyrazol-4-yl]methyl}acetamide
• 别名: 2-[3-(2-fluorophenyl)-1-(2-methoxyethyl)-2,5-dioxo-3-pyrrolidinyl]-N-methyl-N-{[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 18.493336
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.6471536
• LogD (pH = 7.4): 2.6471846
• Log P: 2.6471848
• 摩尔折射率: 133.506 cm^3
• 极化性: 51.147694 Å^3
• 极化表面积: 84.74 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: 6
• 质子供体: 0
• Log P: 3.1
• LOG S: -5.77
• 极化表面积: 84.74 Å^2
• 可自由旋转的化学键: 8