N-[6-(propan-2-yloxy)-1-(2,2,2-trifluoroethyl)-1H-indazol-3-yl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 694844
• 分子式: C16H15F3N4O3
• 平均质量: 368.3105096
• 单一同位素质量: 368.10962502
• SMILES: n1(nc(c2c1cc(OC(C)C)cc2)NC(=O)c1nocc1)CC(F)(F)F
• Canonical SMILES: CC(Oc1ccc2c(c1)n(nc2NC(=O)c1nocc1)CC(F)(F)F)C
• InChI: InChI=1S/C16H15F3N4O3/c1-9(2)26-10-3-4-11-13(7-10)23(8-16(17,18)19)21-14(11)20-15(24)12-5-6-25-22-12/h3-7,9H,8H2,1-2H3,(H,20,21,24)
• InChIKey: CJMBDLBXEWZYHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[6-(propan-2-yloxy)-1-(2,2,2-trifluoroethyl)-1H-indazol-3-yl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[6-isopropoxy-1-(2,2,2-trifluoroethyl)indazol-3-yl]-1,2-oxazole-3-carboxamide
• 别名: N-[6-isopropoxy-1-(2,2,2-trifluoroethyl)-1H-indazol-3-yl]isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.021812
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.427516
• LogD (pH = 7.4): 3.4265451
• Log P: 3.4275298
• 摩尔折射率: 99.2868 cm^3
• 极化性: 32.430244 Å^3
• 极化表面积: 82.18 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: 5
• 质子供体: 1
• Log P: 2.64
• LOG S: -4.14
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 6