5-(2-fluorophenoxymethyl)-N-methyl-N-(2-phenylethyl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 381625
• 分子式: C20H20FN3O2
• 平均质量: 353.3901032
• 单一同位素质量: 353.15395512
• SMILES: c1(n[nH]c(c1)COc1c(F)cccc1)C(=O)N(CCc1ccccc1)C
• Canonical SMILES: CN(C(=O)c1n[nH]c(c1)COc1ccccc1F)CCc1ccccc1
• InChI: InChI=1S/C20H20FN3O2/c1-24(12-11-15-7-3-2-4-8-15)20(25)18-13-16(22-23-18)14-26-19-10-6-5-9-17(19)21/h2-10,13H,11-12,14H2,1H3,(H,22,23)
• InChIKey: ZUDUZHAIXORXKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-fluorophenoxymethyl)-N-methyl-N-(2-phenylethyl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-(2-fluorophenoxymethyl)-N-methyl-N-(2-phenylethyl)-1H-pyrazole-3-carboxamide
• 别名: 5-[(2-fluorophenoxy)methyl]-N-methyl-N-(2-phenylethyl)-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.088075
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6038997
• LogD (pH = 7.4): 3.6030438
• Log P: 3.6039119
• 摩尔折射率: 98.7825 cm^3
• 极化性: 36.87031 Å^3
• 极化表面积: 58.22 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: 1
• Log P: 2.1
• LOG S: -3.57
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 7