5-(2-methoxyphenoxymethyl)-N-[(2-methylphenyl)methyl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 640203
• 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)NCc1c(C)cccc1
• Canonical SMILES: COc1ccccc1OCc1[nH]nc(c1)C(=O)NCc1ccccc1C
• InChI: InChI=1S/C20H21N3O3/c1-14-7-3-4-8-15(14)12-21-20(24)17-11-16(22-23-17)13-26-19-10-6-5-9-18(19)25-2/h3-11H,12-13H2,1-2H3,(H,21,24)(H,22,23)
• InChIKey: BXGHQWHASHRLTI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.108607
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.304517
• LogD (pH = 7.4): 3.296417
• Log P: 3.3046227
• 摩尔折射率: 100.4188 cm^3
• 极化性: 37.805264 Å^3
• 极化表面积: 76.24 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: 4
• 质子供体: 2
• Log P: 2.37
• LOG S: -3.79
• 极化表面积: 76.24 Å^2
• 可自由旋转的化学键: 7