N-[(5-fluoro-2-oxo-2,3-dihydro-1H-indol-3-yl)methyl]-2-(1H-pyrazol-1-yl)acetamide

• ChemBase编号: 394503
• 分子式: C14H13FN4O2
• 平均质量: 288.2770232
• 单一同位素质量: 288.1022539
• SMILES: C1(C(=O)Nc2c1cc(cc2)F)CNC(=O)Cn1nccc1
• Canonical SMILES: O=C(Cn1cccn1)NCC1C(=O)Nc2c1cc(F)cc2
• InChI: InChI=1S/C14H13FN4O2/c15-9-2-3-12-10(6-9)11(14(21)18-12)7-16-13(20)8-19-5-1-4-17-19/h1-6,11H,7-8H2,(H,16,20)(H,18,21)
• InChIKey: CUMZQOBJKHQXIV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.686278
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.29125458
• LogD (pH = 7.4): 0.29136333
• Log P: 0.29136693
• 摩尔折射率: 85.6541 cm^3
• 极化性: 27.370415 Å^3
• 极化表面积: 76.02 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: 4
• 质子供体: 2
• Log P: 0.74
• LOG S: -3.15
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 4