N-[6-(propan-2-yloxy)-1-(2,2,2-trifluoroethyl)-1H-indazol-3-yl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 437341
• 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)c1ncoc1)CC(F)(F)F
• Canonical SMILES: CC(Oc1ccc2c(c1)n(nc2NC(=O)c1cocn1)CC(F)(F)F)C
• InChI: InChI=1S/C16H15F3N4O3/c1-9(2)26-10-3-4-11-13(5-10)23(7-16(17,18)19)22-14(11)21-15(24)12-6-25-8-20-12/h3-6,8-9H,7H2,1-2H3,(H,21,22,24)
• InChIKey: JNPKIQDFCOJENG-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]-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-[6-isopropoxy-1-(2,2,2-trifluoroethyl)indazol-3-yl]-1,3-oxazole-4-carboxamide
• 别名: N-[6-isopropoxy-1-(2,2,2-trifluoroethyl)-1H-indazol-3-yl]-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.015118
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0048618
• LogD (pH = 7.4): 3.003876
• Log P: 3.0048757
• 摩尔折射率: 98.5542 cm^3
• 极化性: 32.424187 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: 2.68
• LOG S: -4.17
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 6