3-ethyl-N-[6-(propan-2-yloxy)-1-(2,2,2-trifluoroethyl)-1H-indazol-3-yl]-1,2-oxazole-5-carboxamide

• ChemBase编号: 636709
• 分子式: C18H19F3N4O3
• 平均质量: 396.3636696
• 单一同位素质量: 396.14092515
• SMILES: n1(nc(c2c1cc(OC(C)C)cc2)NC(=O)c1onc(c1)CC)CC(F)(F)F
• Canonical SMILES: CCc1noc(c1)C(=O)Nc1nn(c2c1ccc(c2)OC(C)C)CC(F)(F)F
• InChI: InChI=1S/C18H19F3N4O3/c1-4-11-7-15(28-24-11)17(26)22-16-13-6-5-12(27-10(2)3)8-14(13)25(23-16)9-18(19,20)21/h5-8,10H,4,9H2,1-3H3,(H,22,23,26)
• InChIKey: SMIIWEZEOJUCCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-N-[6-(propan-2-yloxy)-1-(2,2,2-trifluoroethyl)-1H-indazol-3-yl]-1,2-oxazole-5-carboxamide
• IUPAC传统名: 3-ethyl-N-[6-isopropoxy-1-(2,2,2-trifluoroethyl)indazol-3-yl]-1,2-oxazole-5-carboxamide
• 别名: 3-ethyl-N-[6-isopropoxy-1-(2,2,2-trifluoroethyl)-1H-indazol-3-yl]isoxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.723533
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7935603
• LogD (pH = 7.4): 3.7916324
• Log P: 3.7935865
• 摩尔折射率: 108.7547 cm^3
• 极化性: 35.982517 Å^3
• 极化表面积: 82.18 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: 5
• 质子供体: 1
• Log P: 3.43
• LOG S: -5.02
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 7