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

• ChemBase编号: 564277
• 分子式: C20H20F3N3O3
• 平均质量: 407.3863096
• 单一同位素质量: 407.14567618
• SMILES: n1(nc(c2c1cc(OC(C)C)cc2)NC(=O)Cc1cc(O)ccc1)CC(F)(F)F
• Canonical SMILES: O=C(Nc1nn(c2c1ccc(c2)OC(C)C)CC(F)(F)F)Cc1cccc(c1)O
• InChI: InChI=1S/C20H20F3N3O3/c1-12(2)29-15-6-7-16-17(10-15)26(11-20(21,22)23)25-19(16)24-18(28)9-13-4-3-5-14(27)8-13/h3-8,10,12,27H,9,11H2,1-2H3,(H,24,25,28)
• InChIKey: VBNAEBIWRYFSES-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.43281
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.353682
• LogD (pH = 7.4): 4.349751
• Log P: 4.353734
• 摩尔折射率: 114.2491 cm^3
• 极化性: 38.732998 Å^3
• 极化表面积: 76.38 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: 4
• 质子供体: 2
• Log P: 4.04
• LOG S: -5.04
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 7