2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)-N-[1-(2-fluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]acetamide

• ChemBase编号: 520955
• 分子式: C23H19FN4O3
• 平均质量: 418.4203632
• 单一同位素质量: 418.14411871
• SMILES: N1(C(=O)c2c(C1=O)cccc2)CC(=O)NC1c2c(n(nc2)c2c(F)cccc2)CCC1
• Canonical SMILES: O=C(CN1C(=O)c2c(C1=O)cccc2)NC1CCCc2c1cnn2c1ccccc1F
• InChI: InChI=1S/C23H19FN4O3/c24-17-8-3-4-10-20(17)28-19-11-5-9-18(16(19)12-25-28)26-21(29)13-27-22(30)14-6-1-2-7-15(14)23(27)31/h1-4,6-8,10,12,18H,5,9,11,13H2,(H,26,29)
• InChIKey: PXAVXRZRNANOEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)-N-[1-(2-fluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]acetamide
• IUPAC传统名: 2-(1,3-dioxoisoindol-2-yl)-N-[1-(2-fluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]acetamide
• 别名: 2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-N-[1-(2-fluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]acetamide

理论计算性质

JChem

• Acid pKa: 12.820284
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5176198
• LogD (pH = 7.4): 2.5176935
• Log P: 2.517696
• 摩尔折射率: 112.419 cm^3
• 极化性: 41.953575 Å^3
• 极化表面积: 84.3 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: 5
• 质子供体: 1
• Log P: 3.44
• LOG S: -5.88
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 4