2-chloro-6-fluoro-3-methyl-N-[1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)ethyl]benzamide

• ChemBase编号: 736387
• 分子式: C20H19ClFN3O
• 平均质量: 371.8357632
• 单一同位素质量: 371.12006814
• SMILES: c1(c(n(nc1)c1ccccc1)C)C(NC(=O)c1c(c(ccc1F)C)Cl)C
• Canonical SMILES: CC(c1cnn(c1C)c1ccccc1)NC(=O)c1c(F)ccc(c1Cl)C
• InChI: InChI=1S/C20H19ClFN3O/c1-12-9-10-17(22)18(19(12)21)20(26)24-13(2)16-11-23-25(14(16)3)15-7-5-4-6-8-15/h4-11,13H,1-3H3,(H,24,26)
• InChIKey: FQEPDJZQOLWHRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-6-fluoro-3-methyl-N-[1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)ethyl]benzamide
• IUPAC传统名: 2-chloro-6-fluoro-3-methyl-N-[1-(5-methyl-1-phenylpyrazol-4-yl)ethyl]benzamide
• 别名: 2-chloro-6-fluoro-3-methyl-N-[1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 12.194259
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.734064
• LogD (pH = 7.4): 4.734151
• Log P: 4.734158
• 摩尔折射率: 102.6383 cm^3
• 极化性: 38.58544 Å^3
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.47
• LOG S: -4.87
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 4