N-{1-[1-(3-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}-4-hydroxy-3-methylbenzamide

• ChemBase编号: 514182
• 分子式: C20H20FN3O2
• 平均质量: 353.3901032
• 单一同位素质量: 353.15395512
• SMILES: n1(c(c(cn1)C(NC(=O)c1cc(c(cc1)O)C)C)C)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)n1ncc(c1C)C(NC(=O)c1ccc(c(c1)C)O)C
• InChI: InChI=1S/C20H20FN3O2/c1-12-9-15(7-8-19(12)25)20(26)23-13(2)18-11-22-24(14(18)3)17-6-4-5-16(21)10-17/h4-11,13,25H,1-3H3,(H,23,26)
• InChIKey: UPJVTDVZZDRYFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(3-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}-4-hydroxy-3-methylbenzamide
• IUPAC传统名: N-{1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethyl}-4-hydroxy-3-methylbenzamide
• 别名: N-{1-[1-(3-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}-4-hydroxy-3-methylbenzamide

理论计算性质

JChem

• Acid pKa: 8.839093
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.8262563
• LogD (pH = 7.4): 3.811122
• Log P: 3.826548
• 摩尔折射率: 99.8144 cm^3
• 极化性: 37.299873 Å^3
• 极化表面积: 67.15 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: 2
• Log P: 3.8
• LOG S: -4.44
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4