N-[2-(2-ethylphenoxy)ethyl]-N,1-dimethyl-3-propyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 497878
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: c1(n(nc(c1)CCC)C)C(=O)N(CCOc1c(CC)cccc1)C
• Canonical SMILES: CCCc1cc(n(n1)C)C(=O)N(CCOc1ccccc1CC)C
• InChI: InChI=1S/C19H27N3O2/c1-5-9-16-14-17(22(4)20-16)19(23)21(3)12-13-24-18-11-8-7-10-15(18)6-2/h7-8,10-11,14H,5-6,9,12-13H2,1-4H3
• InChIKey: YFDHMIJIGXFJRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-ethylphenoxy)ethyl]-N,1-dimethyl-3-propyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[2-(2-ethylphenoxy)ethyl]-N,2-dimethyl-5-propylpyrazole-3-carboxamide
• 别名: N-[2-(2-ethylphenoxy)ethyl]-N,1-dimethyl-3-propyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.497524
• LogD (pH = 7.4): 3.4976127
• Log P: 3.4976137
• 摩尔折射率: 107.7245 cm^3
• 极化性: 36.58241 Å^3
• 极化表面积: 47.36 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: 3
• 质子供体: 0
• Log P: 3.85
• LOG S: -4.89
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 8