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

• ChemBase编号: 400176
• 分子式: C17H15F3N4O3
• 平均质量: 380.3212096
• 单一同位素质量: 380.10962502
• SMILES: c1(n[nH]c(c1)COc1cc(C(F)(F)F)ccc1)C(=O)N(Cc1nocc1)C
• Canonical SMILES: CN(C(=O)c1n[nH]c(c1)COc1cccc(c1)C(F)(F)F)Cc1nocc1
• InChI: InChI=1S/C17H15F3N4O3/c1-24(9-12-5-6-27-23-12)16(25)15-8-13(21-22-15)10-26-14-4-2-3-11(7-14)17(18,19)20/h2-8H,9-10H2,1H3,(H,21,22)
• InChIKey: GYHXLCIVJNMUHA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.080948
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.496402
• LogD (pH = 7.4): 2.495532
• Log P: 2.4964144
• 摩尔折射率: 90.7046 cm^3
• 极化性: 32.647537 Å^3
• 极化表面积: 84.25 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: 2.33
• LOG S: -4.89
• 极化表面积: 84.25 Å^2
• 可自由旋转的化学键: 6