2-(3,4-difluorophenyl)-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}acetamide

• ChemBase编号: 390100
• 分子式: C18H15F2N3O
• 平均质量: 327.3280064
• 单一同位素质量: 327.11831856
• SMILES: n1(nccc1)c1cc(CNC(=O)Cc2cc(c(cc2)F)F)ccc1
• Canonical SMILES: O=C(Cc1ccc(c(c1)F)F)NCc1cccc(c1)n1cccn1
• InChI: InChI=1S/C18H15F2N3O/c19-16-6-5-13(10-17(16)20)11-18(24)21-12-14-3-1-4-15(9-14)23-8-2-7-22-23/h1-10H,11-12H2,(H,21,24)
• InChIKey: HYFDSCJXMZWJKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,4-difluorophenyl)-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}acetamide
• IUPAC传统名: 2-(3,4-difluorophenyl)-N-{[3-(pyrazol-1-yl)phenyl]methyl}acetamide
• 别名: 2-(3,4-difluorophenyl)-N-[3-(1H-pyrazol-1-yl)benzyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.961205
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.1233659
• LogD (pH = 7.4): 3.1234221
• Log P: 3.123423
• 摩尔折射率: 87.4916 cm^3
• 极化性: 33.052036 Å^3
• 极化表面积: 46.92 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: 2.99
• LOG S: -5.31
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 5