2-(2,4-difluorophenoxy)-N-{1-[2-(1H-pyrazol-1-yl)phenyl]ethyl}acetamide

• ChemBase编号: 747234
• 分子式: C19H17F2N3O2
• 平均质量: 357.3539864
• 单一同位素质量: 357.12888324
• SMILES: n1(c2c(C(NC(=O)COc3c(cc(cc3)F)F)C)cccc2)nccc1
• Canonical SMILES: O=C(NC(c1ccccc1n1cccn1)C)COc1ccc(cc1F)F
• InChI: InChI=1S/C19H17F2N3O2/c1-13(15-5-2-3-6-17(15)24-10-4-9-22-24)23-19(25)12-26-18-8-7-14(20)11-16(18)21/h2-11,13H,12H2,1H3,(H,23,25)
• InChIKey: DOEWOHVWURENGD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.128958
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.222505
• LogD (pH = 7.4): 3.222554
• Log P: 3.2225618
• 摩尔折射率: 93.1506 cm^3
• 极化性: 35.598698 Å^3
• 极化表面积: 56.15 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: 3.28
• LOG S: -4.61
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 6