3-acetyl-N-[1-(3-fluoro-4-hydroxyphenyl)ethyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 427552
• 分子式: C14H14FN3O3
• 平均质量: 291.2776632
• 单一同位素质量: 291.10191954
• SMILES: c1(cc(n[nH]1)C(=O)C)C(=O)NC(c1cc(c(cc1)O)F)C
• Canonical SMILES: CC(c1ccc(c(c1)F)O)NC(=O)c1[nH]nc(c1)C(=O)C
• InChI: InChI=1S/C14H14FN3O3/c1-7(9-3-4-13(20)10(15)5-9)16-14(21)12-6-11(8(2)19)17-18-12/h3-7,20H,1-2H3,(H,16,21)(H,17,18)
• InChIKey: HLMOHCSNUARYRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-acetyl-N-[1-(3-fluoro-4-hydroxyphenyl)ethyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-acetyl-N-[1-(3-fluoro-4-hydroxyphenyl)ethyl]-2H-pyrazole-3-carboxamide
• 别名: 3-acetyl-N-[1-(3-fluoro-4-hydroxyphenyl)ethyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 7.748202
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.1930324
• LogD (pH = 7.4): 1.0280981
• Log P: 1.1954299
• 摩尔折射率: 74.8575 cm^3
• 极化性: 27.386305 Å^3
• 极化表面积: 95.08 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: 4
• 质子供体: 3
• Log P: -0.12
• LOG S: -1.95
• 极化表面积: 95.08 Å^2
• 可自由旋转的化学键: 4