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

• ChemBase编号: 765907
• 分子式: C20H21N3O3
• 平均质量: 351.39904
• 单一同位素质量: 351.15829155
• SMILES: c1(n[nH]c(c1)COc1c(OC)cccc1)C(=O)NCCc1ccccc1
• Canonical SMILES: COc1ccccc1OCc1[nH]nc(c1)C(=O)NCCc1ccccc1
• InChI: InChI=1S/C20H21N3O3/c1-25-18-9-5-6-10-19(18)26-14-16-13-17(23-22-16)20(24)21-12-11-15-7-3-2-4-8-15/h2-10,13H,11-12,14H2,1H3,(H,21,24)(H,22,23)
• InChIKey: ONOMVMVXOYJKFZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.114009
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.0797582
• LogD (pH = 7.4): 3.0717573
• Log P: 3.0798626
• 摩尔折射率: 100.1326 cm^3
• 极化性: 37.883854 Å^3
• 极化表面积: 76.24 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.84
• LOG S: -3.33
• 极化表面积: 76.24 Å^2
• 可自由旋转的化学键: 8