2,4,5-trifluoro-N-{1-[5-methyl-1-(2-methylphenyl)-1H-pyrazol-4-yl]ethyl}benzamide

• ChemBase编号: 468323
• 分子式: C20H18F3N3O
• 平均质量: 373.3716296
• 单一同位素质量: 373.14019687
• SMILES: n1(c(c(cn1)C(NC(=O)c1c(cc(c(c1)F)F)F)C)C)c1c(C)cccc1
• Canonical SMILES: CC(c1cnn(c1C)c1ccccc1C)NC(=O)c1cc(F)c(cc1F)F
• InChI: InChI=1S/C20H18F3N3O/c1-11-6-4-5-7-19(11)26-13(3)15(10-24-26)12(2)25-20(27)14-8-17(22)18(23)9-16(14)21/h4-10,12H,1-3H3,(H,25,27)
• InChIKey: LUEWOXPZPKYPLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,4,5-trifluoro-N-{1-[5-methyl-1-(2-methylphenyl)-1H-pyrazol-4-yl]ethyl}benzamide
• IUPAC传统名: 2,4,5-trifluoro-N-{1-[5-methyl-1-(2-methylphenyl)pyrazol-4-yl]ethyl}benzamide
• 别名: 2,4,5-trifluoro-N-{1-[5-methyl-1-(2-methylphenyl)-1H-pyrazol-4-yl]ethyl}benzamide

理论计算性质

JChem

• Acid pKa: 12.531299
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.415424
• LogD (pH = 7.4): 4.4155135
• Log P: 4.4155173
• 摩尔折射率: 98.2663 cm^3
• 极化性: 36.086605 Å^3
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.16
• LOG S: -6.82
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 4