4-(2,6-difluorobenzamido)-N-(4-fluorophenyl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 5765
• 分子式: C17H11F3N4O2
• 平均质量: 360.2900496
• 单一同位素质量: 360.08341027
• SMILES: Fc1ccc(NC(=O)c2n[nH]cc2NC(=O)c2c(F)cccc2F)cc1
• Canonical SMILES: Fc1ccc(cc1)NC(=O)c1n[nH]cc1NC(=O)c1c(F)cccc1F
• InChI: InChI=1S/C17H11F3N4O2/c18-9-4-6-10(7-5-9)22-17(26)15-13(8-21-24-15)23-16(25)14-11(19)2-1-3-12(14)20/h1-8H,(H,21,24)(H,22,26)(H,23,25)
• InChIKey: BDRDBXXWQDFXEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,6-difluorobenzamido)-N-(4-fluorophenyl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: 4-(2,6-difluorobenzamido)-N-(4-fluorophenyl)-1H-pyrazole-3-carboxamide
• 别名: {[(2,6-difluorophenyl)carbonyl]amino}-N-(4-fluorophenyl)-1H-pyrazole-3-carboxamide

登记号

• PubChem SID: 160969192; 99444609
• PubChem CID: 24864079

理论计算性质

JChem

• Acid pKa: 9.2179985
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.275076
• LogD (pH = 7.4): 3.268914
• Log P: 3.2751555
• 摩尔折射率: 91.0896 cm^3
• 极化性: 31.61224 Å^3
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 3.01
• LOG S: -4.92
• 溶解度: 4.35e-03 g/l

详细说明

DrugBank - DB08138

Drug information: experimental