N-(1,2-oxazol-3-ylmethyl)-5-[3-(trifluoromethyl)phenoxymethyl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 518839
• 分子式: C16H13F3N4O3
• 平均质量: 366.2946296
• 单一同位素质量: 366.09397496
• SMILES: c1(n[nH]c(c1)COc1cc(C(F)(F)F)ccc1)C(=O)NCc1nocc1
• Canonical SMILES: O=C(c1n[nH]c(c1)COc1cccc(c1)C(F)(F)F)NCc1nocc1
• InChI: InChI=1S/C16H13F3N4O3/c17-16(18,19)10-2-1-3-13(6-10)25-9-12-7-14(22-21-12)15(24)20-8-11-4-5-26-23-11/h1-7H,8-9H2,(H,20,24)(H,21,22)
• InChIKey: HRAWLKXDJCOJFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,2-oxazol-3-ylmethyl)-5-[3-(trifluoromethyl)phenoxymethyl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-(1,2-oxazol-3-ylmethyl)-5-[3-(trifluoromethyl)phenoxymethyl]-1H-pyrazole-3-carboxamide
• 别名: N-(3-isoxazolylmethyl)-5-{[3-(trifluoromethyl)phenoxy]methyl}-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.106948
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2726321
• LogD (pH = 7.4): 2.2645016
• Log P: 2.2727385
• 摩尔折射率: 85.8079 cm^3
• 极化性: 30.844242 Å^3
• 极化表面积: 93.04 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: 5
• 质子供体: 2
• Log P: 2.59
• LOG S: -5.64
• 极化表面积: 93.04 Å^2
• 可自由旋转的化学键: 6