5-(2,4-difluorophenoxymethyl)-N-methyl-N-(thiophen-2-ylmethyl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 455763
• 分子式: C17H15F2N3O2S
• 平均质量: 363.3817064
• 单一同位素质量: 363.08530418
• SMILES: c1(n[nH]c(c1)COc1c(cc(cc1)F)F)C(=O)N(Cc1sccc1)C
• Canonical SMILES: Fc1ccc(c(c1)F)OCc1[nH]nc(c1)C(=O)N(Cc1cccs1)C
• InChI: InChI=1S/C17H15F2N3O2S/c1-22(9-13-3-2-6-25-13)17(23)15-8-12(20-21-15)10-24-16-5-4-11(18)7-14(16)19/h2-8H,9-10H2,1H3,(H,20,21)
• InChIKey: CULPZDQTTZQBTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,4-difluorophenoxymethyl)-N-methyl-N-(thiophen-2-ylmethyl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-(2,4-difluorophenoxymethyl)-N-methyl-N-(thiophen-2-ylmethyl)-1H-pyrazole-3-carboxamide
• 别名: 5-[(2,4-difluorophenoxy)methyl]-N-methyl-N-(2-thienylmethyl)-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.081774
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3708215
• LogD (pH = 7.4): 3.3699532
• Log P: 3.3708339
• 摩尔折射率: 91.1338 cm^3
• 极化性: 33.50776 Å^3
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.14
• LOG S: -5.07
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 6