3-ethyl-N-methyl-N-[(4-phenoxyphenyl)methyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 628608
• 分子式: C20H21N3O2
• 平均质量: 335.39964
• 单一同位素质量: 335.16337693
• SMILES: c1(C(=O)N(Cc2ccc(Oc3ccccc3)cc2)C)[nH]nc(c1)CC
• Canonical SMILES: CCc1cc([nH]n1)C(=O)N(Cc1ccc(cc1)Oc1ccccc1)C
• InChI: InChI=1S/C20H21N3O2/c1-3-16-13-19(22-21-16)20(24)23(2)14-15-9-11-18(12-10-15)25-17-7-5-4-6-8-17/h4-13H,3,14H2,1-2H3,(H,21,22)
• InChIKey: JPYHNJPGALDVCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-N-methyl-N-[(4-phenoxyphenyl)methyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-ethyl-N-methyl-N-[(4-phenoxyphenyl)methyl]-2H-pyrazole-3-carboxamide
• 别名: 3-ethyl-N-methyl-N-(4-phenoxybenzyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.783765
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.551939
• LogD (pH = 7.4): 3.550341
• Log P: 3.5520897
• 摩尔折射率: 98.5665 cm^3
• 极化性: 37.179577 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: 3.09
• LOG S: -4.29
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 6