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

• ChemBase编号: 608568
• 分子式: C17H17F3N4O3S
• 平均质量: 414.4020896
• 单一同位素质量: 414.09734608
• SMILES: c1(nn(c2c1c(OC(C)C)ccc2)CC(F)(F)F)NS(=O)(=O)c1cnccc1
• Canonical SMILES: CC(Oc1cccc2c1c(nn2CC(F)(F)F)NS(=O)(=O)c1cccnc1)C
• InChI: InChI=1S/C17H17F3N4O3S/c1-11(2)27-14-7-3-6-13-15(14)16(22-24(13)10-17(18,19)20)23-28(25,26)12-5-4-8-21-9-12/h3-9,11H,10H2,1-2H3,(H,22,23)
• InChIKey: FBQZEYLXQNTHJP-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]pyridine-3-sulfonamide
• IUPAC传统名: N-[4-isopropoxy-1-(2,2,2-trifluoroethyl)indazol-3-yl]pyridine-3-sulfonamide
• 别名: N-[4-isopropoxy-1-(2,2,2-trifluoroethyl)-1H-indazol-3-yl]pyridine-3-sulfonamide

理论计算性质

JChem

• Acid pKa: 5.5811906
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6320589
• LogD (pH = 7.4): 1.9600077
• Log P: 2.855242
• 摩尔折射率: 107.3586 cm^3
• 极化性: 37.719917 Å^3
• 极化表面积: 86.11 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: 3.65
• LOG S: -5.34
• 极化表面积: 86.11 Å^2
• 可自由旋转的化学键: 6