3-acetyl-N-{2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl}-1H-pyrazole-5-carboxamide

• ChemBase编号: 781017
• 分子式: C15H14F3N3O3
• 平均质量: 341.2851696
• 单一同位素质量: 341.09872598
• SMILES: c1(cc(n[nH]1)C(=O)C)C(=O)NCC(c1ccc(C(F)(F)F)cc1)O
• Canonical SMILES: OC(c1ccc(cc1)C(F)(F)F)CNC(=O)c1[nH]nc(c1)C(=O)C
• InChI: InChI=1S/C15H14F3N3O3/c1-8(22)11-6-12(21-20-11)14(24)19-7-13(23)9-2-4-10(5-3-9)15(16,17)18/h2-6,13,23H,7H2,1H3,(H,19,24)(H,20,21)
• InChIKey: QJJBNFPXPHHPGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-acetyl-N-{2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl}-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-acetyl-N-{2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl}-2H-pyrazole-3-carboxamide
• 别名: 3-acetyl-N-{2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl}-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 7.864727
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.1854062
• LogD (pH = 7.4): 1.0627875
• Log P: 1.1872318
• 摩尔折射率: 80.1776 cm^3
• 极化性: 28.921215 Å^3
• 极化表面积: 95.08 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: 4
• 质子供体: 3
• Log P: -0.31
• LOG S: -2.73
• 极化表面积: 95.08 Å^2
• 可自由旋转的化学键: 6