N-benzyl-N-ethyl-5-(3-fluorophenoxymethyl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 610237
• 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)COc1cc(F)ccc1)C(=O)N(Cc1ccccc1)CC
• Canonical SMILES: CCN(C(=O)c1n[nH]c(c1)COc1cccc(c1)F)Cc1ccccc1
• InChI: InChI=1S/C20H20FN3O2/c1-2-24(13-15-7-4-3-5-8-15)20(25)19-12-17(22-23-19)14-26-18-10-6-9-16(21)11-18/h3-12H,2,13-14H2,1H3,(H,22,23)
• InChIKey: NJFWJYLPUPIPTK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.078612
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6720462
• LogD (pH = 7.4): 3.6711714
• Log P: 3.6720586
• 摩尔折射率: 98.7761 cm^3
• 极化性: 36.867943 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: 2.31
• LOG S: -3.75
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 7