2-(3,5-difluorophenyl)-N-methyl-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]acetamide

• ChemBase编号: 444529
• 分子式: C19H17F2N3O
• 平均质量: 341.3545864
• 单一同位素质量: 341.13396862
• SMILES: n1c(cc([nH]1)CN(C(=O)Cc1cc(cc(c1)F)F)C)c1ccccc1
• Canonical SMILES: Fc1cc(cc(c1)F)CC(=O)N(Cc1[nH]nc(c1)c1ccccc1)C
• InChI: InChI=1S/C19H17F2N3O/c1-24(19(25)9-13-7-15(20)10-16(21)8-13)12-17-11-18(23-22-17)14-5-3-2-4-6-14/h2-8,10-11H,9,12H2,1H3,(H,22,23)
• InChIKey: ZEUXNBTUXQOJOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-difluorophenyl)-N-methyl-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]acetamide
• IUPAC传统名: 2-(3,5-difluorophenyl)-N-methyl-N-[(5-phenyl-2H-pyrazol-3-yl)methyl]acetamide
• 别名: 2-(3,5-difluorophenyl)-N-methyl-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.114794
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.5184119
• LogD (pH = 7.4): 3.5185397
• Log P: 3.5185413
• 摩尔折射率: 92.3557 cm^3
• 极化性: 35.552925 Å^3
• 极化表面积: 48.99 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: 2
• 质子供体: 1
• Log P: 2.92
• LOG S: -4.18
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 5