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

• ChemBase编号: 326267
• 分子式: C19H17F2N3O
• 平均质量: 341.3545864
• 单一同位素质量: 341.13396862
• SMILES: n1(nccc1)Cc1c(CNC(=O)Cc2c(c(F)ccc2)F)cccc1
• Canonical SMILES: O=C(Cc1cccc(c1F)F)NCc1ccccc1Cn1cccn1
• InChI: InChI=1S/C19H17F2N3O/c20-17-8-3-7-14(19(17)21)11-18(25)22-12-15-5-1-2-6-16(15)13-24-10-4-9-23-24/h1-10H,11-13H2,(H,22,25)
• InChIKey: NAMRXFIZXCXICK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.616169
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.1898146
• LogD (pH = 7.4): 3.189936
• Log P: 3.1899378
• 摩尔折射率: 102.6459 cm^3
• 极化性: 34.154404 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: 2.77
• LOG S: -4.81
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 6