5-(2-chloro-4-methoxyphenoxymethyl)-N-(2,2,2-trifluoroethyl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 755854
• 分子式: C14H13ClF3N3O3
• 平均质量: 363.7195296
• 单一同位素质量: 363.05975363
• SMILES: c1(n[nH]c(c1)COc1c(cc(cc1)OC)Cl)C(=O)NCC(F)(F)F
• Canonical SMILES: COc1ccc(c(c1)Cl)OCc1[nH]nc(c1)C(=O)NCC(F)(F)F
• InChI: InChI=1S/C14H13ClF3N3O3/c1-23-9-2-3-12(10(15)5-9)24-6-8-4-11(21-20-8)13(22)19-7-14(16,17)18/h2-5H,6-7H2,1H3,(H,19,22)(H,20,21)
• InChIKey: HAIKVLIMRZYBMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-chloro-4-methoxyphenoxymethyl)-N-(2,2,2-trifluoroethyl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-(2-chloro-4-methoxyphenoxymethyl)-N-(2,2,2-trifluoroethyl)-1H-pyrazole-3-carboxamide
• 别名: 5-[(2-chloro-4-methoxyphenoxy)methyl]-N-(2,2,2-trifluoroethyl)-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.104992
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.6257627
• LogD (pH = 7.4): 2.6175957
• Log P: 2.625869
• 摩尔折射率: 81.0199 cm^3
• 极化性: 29.7808 Å^3
• 极化表面积: 76.24 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: 2
• Log P: 3.45
• LOG S: -5.67
• 极化表面积: 76.24 Å^2
• 可自由旋转的化学键: 5