5-(2,4-difluorophenoxymethyl)-N-methyl-N-[1-(thiophen-2-yl)ethyl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 651761
• 分子式: C18H17F2N3O2S
• 平均质量: 377.4082864
• 单一同位素质量: 377.10095424
• SMILES: c1(C(=O)N(C(c2sccc2)C)C)n[nH]c(c1)COc1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)OCc1[nH]nc(c1)C(=O)N(C(c1cccs1)C)C
• InChI: InChI=1S/C18H17F2N3O2S/c1-11(17-4-3-7-26-17)23(2)18(24)15-9-13(21-22-15)10-25-16-6-5-12(19)8-14(16)20/h3-9,11H,10H2,1-2H3,(H,21,22)
• InChIKey: ZNZPSURSPKWLQH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.077733
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7873964
• LogD (pH = 7.4): 3.78652
• Log P: 3.7874088
• 摩尔折射率: 95.5526 cm^3
• 极化性: 35.328617 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: 1.87
• LOG S: -3.55
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 6