4-(4-acetamido-1H-pyrazol-1-yl)-N-{[4-(trifluoromethoxy)phenyl]methyl}benzamide

• ChemBase编号: 499401
• 分子式: C20H17F3N4O3
• 平均质量: 418.3691896
• 单一同位素质量: 418.12527508
• SMILES: n1(ncc(c1)NC(=O)C)c1ccc(C(=O)NCc2ccc(OC(F)(F)F)cc2)cc1
• Canonical SMILES: CC(=O)Nc1cnn(c1)c1ccc(cc1)C(=O)NCc1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C20H17F3N4O3/c1-13(28)26-16-11-25-27(12-16)17-6-4-15(5-7-17)19(29)24-10-14-2-8-18(9-3-14)30-20(21,22)23/h2-9,11-12H,10H2,1H3,(H,24,29)(H,26,28)
• InChIKey: XZNOUUWMFFGTAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-acetamido-1H-pyrazol-1-yl)-N-{[4-(trifluoromethoxy)phenyl]methyl}benzamide
• IUPAC传统名: 4-(4-acetamidopyrazol-1-yl)-N-{[4-(trifluoromethoxy)phenyl]methyl}benzamide
• 别名: 4-[4-(acetylamino)-1H-pyrazol-1-yl]-N-[4-(trifluoromethoxy)benzyl]benzamide

理论计算性质

JChem

• Acid pKa: 11.88596
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.5266666
• LogD (pH = 7.4): 3.526662
• Log P: 3.5266757
• 摩尔折射率: 100.9407 cm^3
• 极化性: 38.364082 Å^3
• 极化表面积: 85.25 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: 2
• Log P: 3.59
• LOG S: -6.51
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 6