3,5-difluoro-N-[1-methyl-4-(2-oxo-1,3-oxazolidin-3-yl)-1H-indazol-3-yl]pyridine-2-carboxamide

• ChemBase编号: 318386
• 分子式: C17H13F2N5O3
• 平均质量: 373.3136264
• 单一同位素质量: 373.09864574
• SMILES: c1(c2c(N3C(=O)OCC3)cccc2n(n1)C)NC(=O)c1ncc(cc1F)F
• Canonical SMILES: Fc1cnc(c(c1)F)C(=O)Nc1nn(c2c1c(ccc2)N1CCOC1=O)C
• InChI: InChI=1S/C17H13F2N5O3/c1-23-11-3-2-4-12(24-5-6-27-17(24)26)13(11)15(22-23)21-16(25)14-10(19)7-9(18)8-20-14/h2-4,7-8H,5-6H2,1H3,(H,21,22,25)
• InChIKey: DYWIANCWZPWWCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-difluoro-N-[1-methyl-4-(2-oxo-1,3-oxazolidin-3-yl)-1H-indazol-3-yl]pyridine-2-carboxamide
• IUPAC传统名: 3,5-difluoro-N-[1-methyl-4-(2-oxo-1,3-oxazolidin-3-yl)indazol-3-yl]pyridine-2-carboxamide
• 别名: 3,5-difluoro-N-[1-methyl-4-(2-oxo-1,3-oxazolidin-3-yl)-1H-indazol-3-yl]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.282062
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1093812
• LogD (pH = 7.4): 2.1040733
• Log P: 2.1094506
• 摩尔折射率: 102.6735 cm^3
• 极化性: 34.30187 Å^3
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.45
• LOG S: -3.16
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 3