N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-[3-(trifluoromethyl)phenoxymethyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 753423
• 分子式: C20H21F3N4O3
• 平均质量: 422.4009496
• 单一同位素质量: 422.15657521
• SMILES: c1(c(n(nc1C)CC)C)CNC(=O)c1noc(c1)COc1cc(C(F)(F)F)ccc1
• Canonical SMILES: CCn1nc(c(c1C)CNC(=O)c1noc(c1)COc1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C20H21F3N4O3/c1-4-27-13(3)17(12(2)25-27)10-24-19(28)18-9-16(30-26-18)11-29-15-7-5-6-14(8-15)20(21,22)23/h5-9H,4,10-11H2,1-3H3,(H,24,28)
• InChIKey: YLOBHCGMSCYMRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-[3-(trifluoromethyl)phenoxymethyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-5-[3-(trifluoromethyl)phenoxymethyl]-1,2-oxazole-3-carboxamide
• 别名: N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-{[3-(trifluoromethyl)phenoxy]methyl}-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.070566
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.000737
• LogD (pH = 7.4): 3.0026493
• Log P: 3.002682
• 摩尔折射率: 116.0359 cm^3
• 极化性: 37.85684 Å^3
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.51
• LOG S: -6.91
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 6