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

• ChemBase编号: 567393
• 分子式: C16H15F3N4O3
• 平均质量: 368.3105096
• 单一同位素质量: 368.10962502
• SMILES: c1(nn(c2c1c(OC(C)C)ccc2)CC(F)(F)F)NC(=O)c1nocc1
• Canonical SMILES: CC(Oc1cccc2c1c(NC(=O)c1nocc1)nn2CC(F)(F)F)C
• InChI: InChI=1S/C16H15F3N4O3/c1-9(2)26-12-5-3-4-11-13(12)14(21-23(11)8-16(17,18)19)20-15(24)10-6-7-25-22-10/h3-7,9H,8H2,1-2H3,(H,20,21,24)
• InChIKey: LNBLCFGSWDLVQS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.489337
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4274855
• LogD (pH = 7.4): 3.4241846
• Log P: 3.4275298
• 摩尔折射率: 99.2868 cm^3
• 极化性: 32.43309 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