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

• ChemBase编号: 446898
• 分子式: C19H19F3N4O2
• 平均质量: 392.3749696
• 单一同位素质量: 392.14601053
• SMILES: n1(nc(c2c1cccc2OC(C)C)NC(=O)Cc1cnccc1)CC(F)(F)F
• Canonical SMILES: CC(Oc1cccc2c1c(NC(=O)Cc1cccnc1)nn2CC(F)(F)F)C
• InChI: InChI=1S/C19H19F3N4O2/c1-12(2)28-15-7-3-6-14-17(15)18(25-26(14)11-19(20,21)22)24-16(27)9-13-5-4-8-23-10-13/h3-8,10,12H,9,11H2,1-2H3,(H,24,25,27)
• InChIKey: BOTBAPOCCBVKIR-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]-2-(pyridin-3-yl)acetamide
• IUPAC传统名: N-[4-isopropoxy-1-(2,2,2-trifluoroethyl)indazol-3-yl]-2-(pyridin-3-yl)acetamide
• 别名: N-[4-isopropoxy-1-(2,2,2-trifluoroethyl)-1H-indazol-3-yl]-2-pyridin-3-ylacetamide

理论计算性质

JChem

• Acid pKa: 11.240889
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3585951
• LogD (pH = 7.4): 3.4384208
• Log P: 3.439627
• 摩尔折射率: 110.1113 cm^3
• 极化性: 37.22978 Å^3
• 极化表面积: 69.04 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: 1
• Log P: 3.28
• LOG S: -3.56
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 7