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

• ChemBase编号: 745971
• 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)NCCC(C)C
• Canonical SMILES: COc1ccccc1OCc1[nH]nc(c1)C(=O)NCCC(C)C
• InChI: InChI=1S/C17H23N3O3/c1-12(2)8-9-18-17(21)14-10-13(19-20-14)11-23-16-7-5-4-6-15(16)22-3/h4-7,10,12H,8-9,11H2,1-3H3,(H,18,21)(H,19,20)
• InChIKey: WLBBJUNJRVVNMK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.114337
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.677542
• LogD (pH = 7.4): 2.6695473
• Log P: 2.6776464
• 摩尔折射率: 89.1872 cm^3
• 极化性: 33.824677 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: 1.76
• LOG S: -3.02
• 极化表面积: 76.24 Å^2
• 可自由旋转的化学键: 8