N-(1-hydroxypropan-2-yl)-5-[3-(trifluoromethyl)phenoxymethyl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 535629
• 分子式: C15H16F3N3O3
• 平均质量: 343.3010496
• 单一同位素质量: 343.11437605
• SMILES: c1(n[nH]c(c1)COc1cc(C(F)(F)F)ccc1)C(=O)NC(CO)C
• Canonical SMILES: OCC(NC(=O)c1n[nH]c(c1)COc1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C15H16F3N3O3/c1-9(7-22)19-14(23)13-6-11(20-21-13)8-24-12-4-2-3-10(5-12)15(16,17)18/h2-6,9,22H,7-8H2,1H3,(H,19,23)(H,20,21)
• InChIKey: OBLTXPXWMLKAQV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.107988
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.8286152
• LogD (pH = 7.4): 1.8205037
• Log P: 1.8287209
• 摩尔折射率: 80.9866 cm^3
• 极化性: 29.511621 Å^3
• 极化表面积: 87.24 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: 4
• 质子供体: 3
• Log P: 0.92
• LOG S: -2.49
• 极化表面积: 87.24 Å^2
• 可自由旋转的化学键: 7