3-(2-hydroxyphenyl)-N-(2,2,2-trifluoroethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 820962
• 分子式: C12H10F3N3O2
• 平均质量: 285.2219096
• 单一同位素质量: 285.07251124
• SMILES: c1(cc(n[nH]1)c1c(O)cccc1)C(=O)NCC(F)(F)F
• Canonical SMILES: O=C(c1[nH]nc(c1)c1ccccc1O)NCC(F)(F)F
• InChI: InChI=1S/C12H10F3N3O2/c13-12(14,15)6-16-11(20)9-5-8(17-18-9)7-3-1-2-4-10(7)19/h1-5,19H,6H2,(H,16,20)(H,17,18)
• InChIKey: JZJYVCXAFAHFQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-hydroxyphenyl)-N-(2,2,2-trifluoroethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(2-hydroxyphenyl)-N-(2,2,2-trifluoroethyl)-2H-pyrazole-3-carboxamide
• 别名: 3-(2-hydroxyphenyl)-N-(2,2,2-trifluoroethyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.813161
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.9561361
• LogD (pH = 7.4): 1.9400574
• Log P: 1.9563539
• 摩尔折射率: 65.7932 cm^3
• 极化性: 24.55908 Å^3
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 0.6
• LOG S: -1.21
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 4