N-{1-[1-(2,4-difluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}-2-(2,4-dioxoimidazolidin-1-yl)acetamide

• ChemBase编号: 481384
• 分子式: C17H17F2N5O3
• 平均质量: 377.3453864
• 单一同位素质量: 377.12994587
• SMILES: n1(c(c(cn1)C(NC(=O)CN1C(=O)NC(=O)C1)C)C)c1c(cc(cc1)F)F
• Canonical SMILES: O=C(NC(c1cnn(c1C)c1ccc(cc1F)F)C)CN1CC(=O)NC1=O
• InChI: InChI=1S/C17H17F2N5O3/c1-9(21-15(25)7-23-8-16(26)22-17(23)27)12-6-20-24(10(12)2)14-4-3-11(18)5-13(14)19/h3-6,9H,7-8H2,1-2H3,(H,21,25)(H,22,26,27)
• InChIKey: FQOFEYVVFYRVAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(2,4-difluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}-2-(2,4-dioxoimidazolidin-1-yl)acetamide
• IUPAC传统名: N-{1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]ethyl}-2-(2,4-dioxoimidazolidin-1-yl)acetamide
• 别名: N-{1-[1-(2,4-difluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}-2-(2,4-dioxoimidazolidin-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 9.617233
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.37988278
• LogD (pH = 7.4): 0.3774078
• Log P: 0.3800042
• 摩尔折射率: 91.7219 cm^3
• 极化性: 34.496605 Å^3
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.8
• LOG S: -2.63
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 5