N-(2-hydroxyethyl)-N-[(2-methylphenyl)methyl]-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 340563
• 分子式: C15H16F3N3O2
• 平均质量: 327.3016496
• 单一同位素质量: 327.11946143
• SMILES: c1(cc(n[nH]1)C(F)(F)F)C(=O)N(Cc1c(C)cccc1)CCO
• Canonical SMILES: OCCN(C(=O)c1[nH]nc(c1)C(F)(F)F)Cc1ccccc1C
• InChI: InChI=1S/C15H16F3N3O2/c1-10-4-2-3-5-11(10)9-21(6-7-22)14(23)12-8-13(20-19-12)15(16,17)18/h2-5,8,22H,6-7,9H2,1H3,(H,19,20)
• InChIKey: WZQKGZDTOPZNKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-N-[(2-methylphenyl)methyl]-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-(2-hydroxyethyl)-N-[(2-methylphenyl)methyl]-5-(trifluoromethyl)-2H-pyrazole-3-carboxamide
• 别名: N-(2-hydroxyethyl)-N-(2-methylbenzyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.332205
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3062913
• LogD (pH = 7.4): 2.2601418
• Log P: 2.3069146
• 摩尔折射率: 80.0425 cm^3
• 极化性: 28.688862 Å^3
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.54
• LOG S: -2.9
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 6