N-(3-ethyl-4-methyl-1-phenyl-1H-pyrazol-5-yl)-2-fluoro-6-methoxybenzamide

• ChemBase编号: 616969
• 分子式: C20H20FN3O2
• 平均质量: 353.3901032
• 单一同位素质量: 353.15395512
• SMILES: c1(n(nc(c1C)CC)c1ccccc1)NC(=O)c1c(F)cccc1OC
• Canonical SMILES: CCc1nn(c(c1C)NC(=O)c1c(F)cccc1OC)c1ccccc1
• InChI: InChI=1S/C20H20FN3O2/c1-4-16-13(2)19(24(23-16)14-9-6-5-7-10-14)22-20(25)18-15(21)11-8-12-17(18)26-3/h5-12H,4H2,1-3H3,(H,22,25)
• InChIKey: IVEVNLSTTSAMNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-ethyl-4-methyl-1-phenyl-1H-pyrazol-5-yl)-2-fluoro-6-methoxybenzamide
• IUPAC传统名: N-(5-ethyl-4-methyl-2-phenylpyrazol-3-yl)-2-fluoro-6-methoxybenzamide
• 别名: N-(3-ethyl-4-methyl-1-phenyl-1H-pyrazol-5-yl)-2-fluoro-6-methoxybenzamide

理论计算性质

JChem

• Acid pKa: 11.912918
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.5704193
• LogD (pH = 7.4): 4.5705833
• Log P: 4.570598
• 摩尔折射率: 100.1457 cm^3
• 极化性: 37.555275 Å^3
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.26
• LOG S: -4.56
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 5