N-{[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-2-(5-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)acetamide

• ChemBase编号: 728351
• 分子式: C22H21FN4O2
• 平均质量: 392.4261432
• 单一同位素质量: 392.16485415
• SMILES: c1(c([nH]nc1)c1ccc(cc1)F)CN(C(=O)CC1C(=O)Nc2c1cc(cc2)C)C
• Canonical SMILES: O=C1Nc2c(C1CC(=O)N(Cc1cn[nH]c1c1ccc(cc1)F)C)cc(cc2)C
• InChI: InChI=1S/C22H21FN4O2/c1-13-3-8-19-17(9-13)18(22(29)25-19)10-20(28)27(2)12-15-11-24-26-21(15)14-4-6-16(23)7-5-14/h3-9,11,18H,10,12H2,1-2H3,(H,24,26)(H,25,29)
• InChIKey: ILWUCKYJUGFFLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-2-(5-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)acetamide
• IUPAC传统名: N-{[3-(4-fluorophenyl)-2H-pyrazol-4-yl]methyl}-N-methyl-2-(5-methyl-2-oxo-1,3-dihydroindol-3-yl)acetamide
• 别名: N-{[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-2-(5-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)acetamide

理论计算性质

JChem

• 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
• Acid pKa: 11.565748
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6316776
• LogD (pH = 7.4): 2.6317496
• Log P: 2.63178
• 摩尔折射率: 110.6127 cm^3
• 极化性: 41.803123 Å^3

Provided by Chembridge

• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 2
• Log P: 2.6
• LOG S: -4.28