2-ethyl-N-[6-(propan-2-yloxy)-1-(2,2,2-trifluoroethyl)-1H-indazol-3-yl]pyrimidine-5-carboxamide

• ChemBase编号: 496405
• 分子式: C19H20F3N5O2
• 平均质量: 407.3896096
• 单一同位素质量: 407.15690957
• SMILES: n1(nc(c2c1cc(OC(C)C)cc2)NC(=O)c1cnc(nc1)CC)CC(F)(F)F
• Canonical SMILES: CCc1ncc(cn1)C(=O)Nc1nn(c2c1ccc(c2)OC(C)C)CC(F)(F)F
• InChI: InChI=1S/C19H20F3N5O2/c1-4-16-23-8-12(9-24-16)18(28)25-17-14-6-5-13(29-11(2)3)7-15(14)27(26-17)10-19(20,21)22/h5-9,11H,4,10H2,1-3H3,(H,25,26,28)
• InChIKey: VWLOZEOSVUCOJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-N-[6-(propan-2-yloxy)-1-(2,2,2-trifluoroethyl)-1H-indazol-3-yl]pyrimidine-5-carboxamide
• IUPAC传统名: 2-ethyl-N-[6-isopropoxy-1-(2,2,2-trifluoroethyl)indazol-3-yl]pyrimidine-5-carboxamide
• 别名: 2-ethyl-N-[6-isopropoxy-1-(2,2,2-trifluoroethyl)-1H-indazol-3-yl]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.5547695
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.8392272
• LogD (pH = 7.4): 3.8392096
• Log P: 3.839239
• 摩尔折射率: 114.1324 cm^3
• 极化性: 38.127796 Å^3
• 极化表面积: 81.93 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: 5
• 质子供体: 1
• Log P: 3.58
• LOG S: -5.23
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 7