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

• ChemBase编号: 850479
• 分子式: C17H17F3N4O2S
• 平均质量: 398.4026896
• 单一同位素质量: 398.10243146
• SMILES: c1(nn(c2c1c(OC(C)C)ccc2)CC(F)(F)F)NC(=O)c1nc(sc1)C
• Canonical SMILES: CC(Oc1cccc2c1c(NC(=O)c1csc(n1)C)nn2CC(F)(F)F)C
• InChI: InChI=1S/C17H17F3N4O2S/c1-9(2)26-13-6-4-5-12-14(13)15(23-24(12)8-17(18,19)20)22-16(25)11-7-27-10(3)21-11/h4-7,9H,8H2,1-3H3,(H,22,23,25)
• InChIKey: NWNFBCYXSSRIBJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.273797
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.8448303
• LogD (pH = 7.4): 3.8442903
• Log P: 3.844842
• 摩尔折射率: 107.4939 cm^3
• 极化性: 35.94388 Å^3
• 极化表面积: 69.04 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: 4
• 质子供体: 1
• Log P: 3.67
• LOG S: -5.24
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 6