N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-5-[3-(trifluoromethyl)phenoxymethyl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 592347
• 分子式: C17H16F3N5O3
• 平均质量: 395.3358496
• 单一同位素质量: 395.12052406
• SMILES: c1(n[nH]c(c1)COc1cc(C(F)(F)F)ccc1)C(=O)N(Cc1nonc1C)C
• Canonical SMILES: CN(C(=O)c1n[nH]c(c1)COc1cccc(c1)C(F)(F)F)Cc1nonc1C
• InChI: InChI=1S/C17H16F3N5O3/c1-10-15(24-28-23-10)8-25(2)16(26)14-7-12(21-22-14)9-27-13-5-3-4-11(6-13)17(18,19)20/h3-7H,8-9H2,1-2H3,(H,21,22)
• InChIKey: BZRFUZQBVHHJPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-5-[3-(trifluoromethyl)phenoxymethyl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-5-[3-(trifluoromethyl)phenoxymethyl]-1H-pyrazole-3-carboxamide
• 别名: N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-5-{[3-(trifluoromethyl)phenoxy]methyl}-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.080882
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8520721
• LogD (pH = 7.4): 1.851202
• Log P: 1.8520845
• 摩尔折射率: 94.2247 cm^3
• 极化性: 33.60264 Å^3
• 极化表面积: 97.14 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: 6
• 质子供体: 1
• Log P: 2.59
• LOG S: -4.94
• 极化表面积: 97.14 Å^2
• 可自由旋转的化学键: 6