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

• ChemBase编号: 846962
• 分子式: C19H17F2N3O
• 平均质量: 341.3545864
• 单一同位素质量: 341.13396862
• SMILES: n1(nccc1)CC(NC(=O)Cc1cc(c(cc1)F)F)c1ccccc1
• Canonical SMILES: O=C(NC(c1ccccc1)Cn1cccn1)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C19H17F2N3O/c20-16-8-7-14(11-17(16)21)12-19(25)23-18(13-24-10-4-9-22-24)15-5-2-1-3-6-15/h1-11,18H,12-13H2,(H,23,25)
• InChIKey: IIZQXSUXERRRCQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.120469
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.3268216
• LogD (pH = 7.4): 3.3269436
• Log P: 3.3269525
• 摩尔折射率: 101.7925 cm^3
• 极化性: 34.23429 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: 3.14
• LOG S: -5.08
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 6