4-fluoro-N-(2-{[3-(trifluoromethyl)-1H-pyrazol-5-yl]formamido}ethyl)benzamide

• ChemBase编号: 479152
• 分子式: C14H12F4N4O2
• 平均质量: 344.2642928
• 单一同位素质量: 344.08963852
• SMILES: c1(cc([nH]n1)C(=O)NCCNC(=O)c1ccc(cc1)F)C(F)(F)F
• Canonical SMILES: Fc1ccc(cc1)C(=O)NCCNC(=O)c1[nH]nc(c1)C(F)(F)F
• InChI: InChI=1S/C14H12F4N4O2/c15-9-3-1-8(2-4-9)12(23)19-5-6-20-13(24)10-7-11(22-21-10)14(16,17)18/h1-4,7H,5-6H2,(H,19,23)(H,20,24)(H,21,22)
• InChIKey: FKPYWYDQSWZDRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-fluoro-N-(2-{[3-(trifluoromethyl)-1H-pyrazol-5-yl]formamido}ethyl)benzamide
• IUPAC传统名: 4-fluoro-N-(2-{[5-(trifluoromethyl)-2H-pyrazol-3-yl]formamido}ethyl)benzamide
• 别名: N-{2-[(4-fluorobenzoyl)amino]ethyl}-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.368233
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.5536114
• LogD (pH = 7.4): 1.5109476
• Log P: 1.5541853
• 摩尔折射率: 77.4802 cm^3
• 极化性: 27.27443 Å^3
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.56
• LOG S: -3.04
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 6