N-{1-[1-(3-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}-4-oxo-4-phenylbutanamide

• ChemBase编号: 681156
• 分子式: C22H22FN3O2
• 平均质量: 379.4273832
• 单一同位素质量: 379.16960518
• SMILES: n1(c(c(cn1)C(NC(=O)CCC(=O)c1ccccc1)C)C)c1cc(F)ccc1
• Canonical SMILES: O=C(NC(c1cnn(c1C)c1cccc(c1)F)C)CCC(=O)c1ccccc1
• InChI: InChI=1S/C22H22FN3O2/c1-15(25-22(28)12-11-21(27)17-7-4-3-5-8-17)20-14-24-26(16(20)2)19-10-6-9-18(23)13-19/h3-10,13-15H,11-12H2,1-2H3,(H,25,28)
• InChIKey: MWBMXFUIMKOXFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(3-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}-4-oxo-4-phenylbutanamide
• IUPAC传统名: N-{1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethyl}-4-oxo-4-phenylbutanamide
• 别名: N-{1-[1-(3-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}-4-oxo-4-phenylbutanamide

理论计算性质

JChem

• Acid pKa: 14.489297
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3415253
• LogD (pH = 7.4): 3.3416183
• Log P: 3.3416195
• 摩尔折射率: 106.8322 cm^3
• 极化性: 40.720478 Å^3
• 极化表面积: 63.99 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.18
• LOG S: -4.68
• 极化表面积: 63.99 Å^2
• 可自由旋转的化学键: 7