2-(2,3-difluorophenyl)-N-(3,4-dimethyl-1H-pyrazol-5-yl)acetamide

• ChemBase编号: 544482
• 分子式: C13H13F2N3O
• 平均质量: 265.2586264
• 单一同位素质量: 265.10266849
• SMILES: c1(c(c(n[nH]1)C)C)NC(=O)Cc1c(c(F)ccc1)F
• Canonical SMILES: O=C(Nc1[nH]nc(c1C)C)Cc1cccc(c1F)F
• InChI: InChI=1S/C13H13F2N3O/c1-7-8(2)17-18-13(7)16-11(19)6-9-4-3-5-10(14)12(9)15/h3-5H,6H2,1-2H3,(H2,16,17,18,19)
• InChIKey: DUTMPOSXLVIDME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-difluorophenyl)-N-(3,4-dimethyl-1H-pyrazol-5-yl)acetamide
• IUPAC传统名: 2-(2,3-difluorophenyl)-N-(4,5-dimethyl-2H-pyrazol-3-yl)acetamide
• 别名: 2-(2,3-difluorophenyl)-N-(3,4-dimethyl-1H-pyrazol-5-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.04037
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.3681374
• LogD (pH = 7.4): 2.3689559
• Log P: 2.3689663
• 摩尔折射率: 68.6491 cm^3
• 极化性: 24.576523 Å^3
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 1.63
• LOG S: -2.53
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 3