N-ethyl-N-(2-hydroxyethyl)-5-[3-(trifluoromethyl)phenoxymethyl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 766943
• 分子式: C16H18F3N3O3
• 平均质量: 357.3276296
• 单一同位素质量: 357.13002611
• SMILES: c1(n[nH]c(c1)COc1cc(C(F)(F)F)ccc1)C(=O)N(CCO)CC
• Canonical SMILES: OCCN(C(=O)c1n[nH]c(c1)COc1cccc(c1)C(F)(F)F)CC
• InChI: InChI=1S/C16H18F3N3O3/c1-2-22(6-7-23)15(24)14-9-12(20-21-14)10-25-13-5-3-4-11(8-13)16(17,18)19/h3-5,8-9,23H,2,6-7,10H2,1H3,(H,20,21)
• InChIKey: FZJHQEFFAXKFCP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.082
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9926176
• LogD (pH = 7.4): 1.9917498
• Log P: 1.99263
• 摩尔折射率: 86.2131 cm^3
• 极化性: 31.317467 Å^3
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.87
• LOG S: -2.55
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 8