N-{2-[(4-chlorophenyl)methoxy]ethyl}-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 822176
• 分子式: C14H13ClF3N3O2
• 平均质量: 347.7201296
• 单一同位素质量: 347.06483901
• SMILES: c1(cc([nH]n1)C(=O)NCCOCc1ccc(Cl)cc1)C(F)(F)F
• Canonical SMILES: Clc1ccc(cc1)COCCNC(=O)c1[nH]nc(c1)C(F)(F)F
• InChI: InChI=1S/C14H13ClF3N3O2/c15-10-3-1-9(2-4-10)8-23-6-5-19-13(22)11-7-12(21-20-11)14(16,17)18/h1-4,7H,5-6,8H2,(H,19,22)(H,20,21)
• InChIKey: PBAGMZPRVHMYIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(4-chlorophenyl)methoxy]ethyl}-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-{2-[(4-chlorophenyl)methoxy]ethyl}-5-(trifluoromethyl)-2H-pyrazole-3-carboxamide
• 别名: N-{2-[(4-chlorobenzyl)oxy]ethyl}-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.367303
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.8164134
• LogD (pH = 7.4): 2.7736626
• Log P: 2.8169885
• 摩尔折射率: 79.6606 cm^3
• 极化性: 28.993116 Å^3
• 极化表面积: 67.01 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: 3
• 质子供体: 2
• Log P: 2.62
• LOG S: -3.97
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 7