4-benzamido-N-(4-fluorophenyl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 5764
• 分子式: C17H13FN4O2
• 平均质量: 324.3091232
• 单一同位素质量: 324.1022539
• SMILES: Fc1ccc(NC(=O)c2n[nH]cc2NC(=O)c2ccccc2)cc1
• Canonical SMILES: Fc1ccc(cc1)NC(=O)c1n[nH]cc1NC(=O)c1ccccc1
• InChI: InChI=1S/C17H13FN4O2/c18-12-6-8-13(9-7-12)20-17(24)15-14(10-19-22-15)21-16(23)11-4-2-1-3-5-11/h1-10H,(H,19,22)(H,20,24)(H,21,23)
• InChIKey: ZMWYSLJBNJUCRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-benzamido-N-(4-fluorophenyl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: 4-benzamido-N-(4-fluorophenyl)-1H-pyrazole-3-carboxamide
• 别名: (4E)-N-(4-fluorophenyl)-4-[(phenylcarbonyl)imino]-4H-pyrazole-3-carboxamide

登记号

• PubChem SID: 99444608; 160969191
• PubChem CID: 24864078

理论计算性质

JChem

• Acid pKa: 9.908831
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.9897354
• LogD (pH = 7.4): 2.9884744
• Log P: 2.9897516
• 摩尔折射率: 90.6568 cm^3
• 极化性: 32.067524 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: 2.81
• LOG S: -4.13
• 溶解度: 2.42e-02 g/l

详细说明

DrugBank - DB08137

Drug information: experimental