2-(2,6-difluorophenyl)-N-[1-phenyl-2-(1H-pyrazol-1-yl)ethyl]acetamide

• ChemBase编号: 735912
• 分子式: C19H17F2N3O
• 平均质量: 341.3545864
• 单一同位素质量: 341.13396862
• SMILES: c1(CC(=O)NC(Cn2nccc2)c2ccccc2)c(F)cccc1F
• Canonical SMILES: O=C(Cc1c(F)cccc1F)NC(c1ccccc1)Cn1cccn1
• InChI: InChI=1S/C19H17F2N3O/c20-16-8-4-9-17(21)15(16)12-19(25)23-18(13-24-11-5-10-22-24)14-6-2-1-3-7-14/h1-11,18H,12-13H2,(H,23,25)
• InChIKey: AGPNPNOJLXGNMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,6-difluorophenyl)-N-[1-phenyl-2-(1H-pyrazol-1-yl)ethyl]acetamide
• IUPAC传统名: 2-(2,6-difluorophenyl)-N-[1-phenyl-2-(pyrazol-1-yl)ethyl]acetamide
• 别名: 2-(2,6-difluorophenyl)-N-[1-phenyl-2-(1H-pyrazol-1-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 11.41426
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.326821
• LogD (pH = 7.4): 3.3269136
• Log P: 3.3269525
• 摩尔折射率: 101.7925 cm^3
• 极化性: 34.23618 Å^3
• 极化表面积: 46.92 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: 3
• 质子供体: 1
• Log P: 3.21
• LOG S: -4.82
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 6