N-[1-(4-fluorophenyl)-4-(2-oxo-1,3-oxazolidin-3-yl)-1H-indazol-3-yl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 400349
• 分子式: C20H15FN6O3
• 平均质量: 406.3699032
• 单一同位素质量: 406.11896659
• SMILES: c1(nn(c2c1c(N1C(=O)OCC1)ccc2)c1ccc(cc1)F)NC(=O)c1n[nH]cc1
• Canonical SMILES: Fc1ccc(cc1)n1nc(c2c1cccc2N1CCOC1=O)NC(=O)c1n[nH]cc1
• InChI: InChI=1S/C20H15FN6O3/c21-12-4-6-13(7-5-12)27-16-3-1-2-15(26-10-11-30-20(26)29)17(16)18(25-27)23-19(28)14-8-9-22-24-14/h1-9H,10-11H2,(H,22,24)(H,23,25,28)
• InChIKey: BORRPXQEWIGFBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-fluorophenyl)-4-(2-oxo-1,3-oxazolidin-3-yl)-1H-indazol-3-yl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-[1-(4-fluorophenyl)-4-(2-oxo-1,3-oxazolidin-3-yl)indazol-3-yl]-1H-pyrazole-3-carboxamide
• 别名: N-[1-(4-fluorophenyl)-4-(2-oxo-1,3-oxazolidin-3-yl)-1H-indazol-3-yl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.564099
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.1465583
• LogD (pH = 7.4): 3.1462705
• Log P: 3.1465635
• 摩尔折射率: 107.7597 cm^3
• 极化性: 40.718098 Å^3
• 极化表面积: 105.14 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: 2
• Log P: 2.73
• LOG S: -4.49
• 极化表面积: 105.14 Å^2
• 可自由旋转的化学键: 4