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

• ChemBase编号: 348370
• 分子式: C14H14F3N3O3
• 平均质量: 329.2744696
• 单一同位素质量: 329.09872598
• SMILES: c1(n[nH]c(c1)COc1cc(OC)ccc1)C(=O)NCC(F)(F)F
• Canonical SMILES: COc1cccc(c1)OCc1[nH]nc(c1)C(=O)NCC(F)(F)F
• InChI: InChI=1S/C14H14F3N3O3/c1-22-10-3-2-4-11(6-10)23-7-9-5-12(20-19-9)13(21)18-8-14(15,16)17/h2-6H,7-8H2,1H3,(H,18,21)(H,19,20)
• InChIKey: RXCRLRPHCWDRKE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.105017
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.021718
• LogD (pH = 7.4): 2.0135515
• Log P: 2.0218244
• 摩尔折射率: 76.2151 cm^3
• 极化性: 27.775013 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: 2.89
• LOG S: -4.98
• 极化表面积: 76.24 Å^2
• 可自由旋转的化学键: 5