2-ethyl-4-methyl-N-[4-(propan-2-yloxy)-1-(2,2,2-trifluoroethyl)-1H-indazol-3-yl]-1,3-oxazole-5-carboxamide

• ChemBase编号: 557725
• 分子式: C19H21F3N4O3
• 平均质量: 410.3902496
• 单一同位素质量: 410.15657521
• SMILES: c1(nn(c2c1c(OC(C)C)ccc2)CC(F)(F)F)NC(=O)c1c(nc(o1)CC)C
• Canonical SMILES: CCc1nc(c(o1)C(=O)Nc1nn(c2c1c(ccc2)OC(C)C)CC(F)(F)F)C
• InChI: InChI=1S/C19H21F3N4O3/c1-5-14-23-11(4)16(29-14)18(27)24-17-15-12(26(25-17)9-19(20,21)22)7-6-8-13(15)28-10(2)3/h6-8,10H,5,9H2,1-4H3,(H,24,25,27)
• InChIKey: NDJDIEFTNRKIDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-4-methyl-N-[4-(propan-2-yloxy)-1-(2,2,2-trifluoroethyl)-1H-indazol-3-yl]-1,3-oxazole-5-carboxamide
• IUPAC传统名: 2-ethyl-N-[4-isopropoxy-1-(2,2,2-trifluoroethyl)indazol-3-yl]-4-methyl-1,3-oxazole-5-carboxamide
• 别名: 2-ethyl-N-[4-isopropoxy-1-(2,2,2-trifluoroethyl)-1H-indazol-3-yl]-4-methyl-1,3-oxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.153756
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.493986
• LogD (pH = 7.4): 3.4932704
• Log P: 3.4939973
• 摩尔折射率: 112.4628 cm^3
• 极化性: 37.72989 Å^3
• 极化表面积: 82.18 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: 3.36
• LOG S: -5.06
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 7