5-amino-1-(2-fluorophenyl)-N-[3-(trifluoromethyl)phenyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 100299
• 分子式: C17H12F4N4O
• 平均质量: 364.2969928
• 单一同位素质量: 364.0947239
• SMILES: n1cc(c(n1c1c(cccc1)F)N)C(=O)Nc1cc(ccc1)C(F)(F)F
• Canonical SMILES: O=C(c1cnn(c1N)c1ccccc1F)Nc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C17H12F4N4O/c18-13-6-1-2-7-14(13)25-15(22)12(9-23-25)16(26)24-11-5-3-4-10(8-11)17(19,20)21/h1-9H,22H2,(H,24,26)
• InChIKey: IWNKERVBQZUPAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-amino-1-(2-fluorophenyl)-N-[3-(trifluoromethyl)phenyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 5-amino-1-(2-fluorophenyl)-N-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
• 别名: 5-Amino-1-(2-fluorophenyl)-N-[3-(trifluoromethyl)phenyl]-1H-pyrazole-4-carboxamide

登记号

• MDL号: MFCD03410214
• PubChem SID: 162086378
• PubChem CID: 1384025

理论计算性质

• Acid pKa: 10.81289
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.081718
• LogD (pH = 7.4): 4.081703
• Log P: 4.081865
• 摩尔折射率: 90.097 cm^3
• 极化性: 31.987682 Å^3
• 极化表面积: 72.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: Irritant