N-[2-(2-ethoxyphenoxy)ethyl]-N,3,5-trimethyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 657348
• 分子式: C17H23N3O3
• 平均质量: 317.38282
• 单一同位素质量: 317.17394161
• SMILES: c1(C(=O)N(CCOc2c(OCC)cccc2)C)c([nH]nc1C)C
• Canonical SMILES: CCOc1ccccc1OCCN(C(=O)c1c(C)n[nH]c1C)C
• InChI: InChI=1S/C17H23N3O3/c1-5-22-14-8-6-7-9-15(14)23-11-10-20(4)17(21)16-12(2)18-19-13(16)3/h6-9H,5,10-11H2,1-4H3,(H,18,19)
• InChIKey: NWMJOYHDADNZOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-ethoxyphenoxy)ethyl]-N,3,5-trimethyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[2-(2-ethoxyphenoxy)ethyl]-N,3,5-trimethyl-1H-pyrazole-4-carboxamide
• 别名: N-[2-(2-ethoxyphenoxy)ethyl]-N,3,5-trimethyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.417829
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7488768
• LogD (pH = 7.4): 1.7495276
• Log P: 1.74954
• 摩尔折射率: 90.1224 cm^3
• 极化性: 33.66991 Å^3
• 极化表面积: 67.45 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: 1
• Log P: 2.41
• LOG S: -3.57
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 7