N-{4-[2-(dimethylamino)ethoxy]-1-(3-fluorophenyl)-1H-indazol-3-yl}-1,2-oxazole-3-carboxamide

• ChemBase编号: 860455
• 分子式: C21H20FN5O3
• 平均质量: 409.4136032
• 单一同位素质量: 409.15501775
• SMILES: n1(nc(c2c1cccc2OCCN(C)C)NC(=O)c1nocc1)c1cc(F)ccc1
• Canonical SMILES: CN(CCOc1cccc2c1c(NC(=O)c1nocc1)nn2c1cccc(c1)F)C
• InChI: InChI=1S/C21H20FN5O3/c1-26(2)10-12-29-18-8-4-7-17-19(18)20(23-21(28)16-9-11-30-25-16)24-27(17)15-6-3-5-14(22)13-15/h3-9,11,13H,10,12H2,1-2H3,(H,23,24,28)
• InChIKey: XESVZDFJPZNTHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{4-[2-(dimethylamino)ethoxy]-1-(3-fluorophenyl)-1H-indazol-3-yl}-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-{4-[2-(dimethylamino)ethoxy]-1-(3-fluorophenyl)indazol-3-yl}-1,2-oxazole-3-carboxamide
• 别名: N-[4-[2-(dimethylamino)ethoxy]-1-(3-fluorophenyl)-1H-indazol-3-yl]isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.505587
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.51232636
• LogD (pH = 7.4): 2.221805
• Log P: 3.2235816
• 摩尔折射率: 112.3631 cm^3
• 极化性: 42.749416 Å^3
• 极化表面积: 85.42 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.09
• LOG S: -3.97
• 极化表面积: 85.42 Å^2
• 可自由旋转的化学键: 7