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

• ChemBase编号: 388959
• 分子式: C17H23N3O3
• 平均质量: 317.38282
• 单一同位素质量: 317.17394161
• SMILES: c1(n[nH]c(c1)COc1c(OC)cccc1)C(=O)NC(C(C)C)C
• Canonical SMILES: COc1ccccc1OCc1[nH]nc(c1)C(=O)NC(C(C)C)C
• InChI: InChI=1S/C17H23N3O3/c1-11(2)12(3)18-17(21)14-9-13(19-20-14)10-23-16-8-6-5-7-15(16)22-4/h5-9,11-12H,10H2,1-4H3,(H,18,21)(H,19,20)
• InChIKey: NGJPJEXPUMOQTL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.110062
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.7275012
• LogD (pH = 7.4): 2.719428
• Log P: 2.7276063
• 摩尔折射率: 88.928 cm^3
• 极化性: 33.824673 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: 1.58
• LOG S: -2.86
• 极化表面积: 76.24 Å^2
• 可自由旋转的化学键: 7