2-{[3-(3-fluorophenyl)-1H-pyrazol-4-yl]formamido}-N,N-dimethyl-2-phenylacetamide

• ChemBase编号: 542511
• 分子式: C20H19FN4O2
• 平均质量: 366.3888632
• 单一同位素质量: 366.14920409
• SMILES: c1(C(=O)NC(C(=O)N(C)C)c2ccccc2)c(n[nH]c1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1n[nH]cc1C(=O)NC(C(=O)N(C)C)c1ccccc1
• InChI: InChI=1S/C20H19FN4O2/c1-25(2)20(27)18(13-7-4-3-5-8-13)23-19(26)16-12-22-24-17(16)14-9-6-10-15(21)11-14/h3-12,18H,1-2H3,(H,22,24)(H,23,26)
• InChIKey: ORWADUYOJDVXRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(3-fluorophenyl)-1H-pyrazol-4-yl]formamido}-N,N-dimethyl-2-phenylacetamide
• IUPAC传统名: 2-{[3-(3-fluorophenyl)-1H-pyrazol-4-yl]formamido}-N,N-dimethyl-2-phenylacetamide
• 别名: N-[2-(dimethylamino)-2-oxo-1-phenylethyl]-3-(3-fluorophenyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.6013565
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.582289
• LogD (pH = 7.4): 2.579643
• Log P: 2.582346
• 摩尔折射率: 100.7592 cm^3
• 极化性: 38.743874 Å^3
• 极化表面积: 78.09 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: 3
• 质子供体: 2
• Log P: 2.41
• LOG S: -3.93
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 5