N-[4-(pyridin-3-yloxy)-1-(2,2,2-trifluoroethyl)-1H-indazol-3-yl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 563864
• 分子式: C18H12F3N5O3
• 平均质量: 403.3147896
• 单一同位素质量: 403.08922393
• SMILES: c1(nn(c2c1c(Oc1cnccc1)ccc2)CC(F)(F)F)NC(=O)c1nocc1
• Canonical SMILES: O=C(c1nocc1)Nc1nn(c2c1c(ccc2)Oc1cccnc1)CC(F)(F)F
• InChI: InChI=1S/C18H12F3N5O3/c19-18(20,21)10-26-13-4-1-5-14(29-11-3-2-7-22-9-11)15(13)16(24-26)23-17(27)12-6-8-28-25-12/h1-9H,10H2,(H,23,24,27)
• InChIKey: CSRUOCRDRCMCKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(pyridin-3-yloxy)-1-(2,2,2-trifluoroethyl)-1H-indazol-3-yl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[4-(pyridin-3-yloxy)-1-(2,2,2-trifluoroethyl)indazol-3-yl]-1,2-oxazole-3-carboxamide
• 别名: N-[4-(pyridin-3-yloxy)-1-(2,2,2-trifluoroethyl)-1H-indazol-3-yl]isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.418274
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0475702
• LogD (pH = 7.4): 3.089866
• Log P: 3.0944328
• 摩尔折射率: 107.7401 cm^3
• 极化性: 35.64464 Å^3
• 极化表面积: 95.07 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.78
• LOG S: -4.51
• 极化表面积: 95.07 Å^2
• 可自由旋转的化学键: 6