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

• ChemBase编号: 730699
• 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)NCCOCC
• Canonical SMILES: CCOCCNC(=O)c1n[nH]c(c1)COc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C16H18F3N3O3/c1-2-24-7-6-20-15(23)14-9-12(21-22-14)10-25-13-5-3-4-11(8-13)16(17,18)19/h3-5,8-9H,2,6-7,10H2,1H3,(H,20,23)(H,21,22)
• InChIKey: SXIUXBJYEVVCDY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.112009
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4119756
• LogD (pH = 7.4): 2.4039383
• Log P: 2.4120803
• 摩尔折射率: 86.0676 cm^3
• 极化性: 31.383198 Å^3
• 极化表面积: 76.24 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.6
• LOG S: -3.17
• 极化表面积: 76.24 Å^2
• 可自由旋转的化学键: 9