2-(2-methyl-1,3-thiazol-4-yl)-N-[6-(propan-2-yloxy)-1-(2,2,2-trifluoroethyl)-1H-indazol-3-yl]acetamide

• ChemBase编号: 485964
• 分子式: C18H19F3N4O2S
• 平均质量: 412.4292696
• 单一同位素质量: 412.11808153
• SMILES: n1(nc(c2c1cc(OC(C)C)cc2)NC(=O)Cc1nc(sc1)C)CC(F)(F)F
• Canonical SMILES: O=C(Nc1nn(c2c1ccc(c2)OC(C)C)CC(F)(F)F)Cc1csc(n1)C
• InChI: InChI=1S/C18H19F3N4O2S/c1-10(2)27-13-4-5-14-15(7-13)25(9-18(19,20)21)24-17(14)23-16(26)6-12-8-28-11(3)22-12/h4-5,7-8,10H,6,9H2,1-3H3,(H,23,24,26)
• InChIKey: FWIUDASLAVQFSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methyl-1,3-thiazol-4-yl)-N-[6-(propan-2-yloxy)-1-(2,2,2-trifluoroethyl)-1H-indazol-3-yl]acetamide
• IUPAC传统名: N-[6-isopropoxy-1-(2,2,2-trifluoroethyl)indazol-3-yl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide
• 别名: N-[6-isopropoxy-1-(2,2,2-trifluoroethyl)-1H-indazol-3-yl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 11.332405
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.823648
• LogD (pH = 7.4): 3.8249419
• Log P: 3.8250072
• 摩尔折射率: 111.5453 cm^3
• 极化性: 37.760956 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: 3.66
• LOG S: -5.33
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 7