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

• ChemBase编号: 383529
• 分子式: C17H23N3O2
• 平均质量: 301.38342
• 单一同位素质量: 301.17902699
• SMILES: c1([nH]nc(c1)CCC)C(=O)NCCOc1cc(c(cc1)C)C
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)NCCOc1ccc(c(c1)C)C
• InChI: InChI=1S/C17H23N3O2/c1-4-5-14-11-16(20-19-14)17(21)18-8-9-22-15-7-6-12(2)13(3)10-15/h6-7,10-11H,4-5,8-9H2,1-3H3,(H,18,21)(H,19,20)
• InChIKey: CLPQOBMYNOCEOS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.796446
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.2189665
• LogD (pH = 7.4): 3.2174158
• Log P: 3.2191143
• 摩尔折射率: 88.052 cm^3
• 极化性: 32.904213 Å^3
• 极化表面积: 67.01 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: 3
• 质子供体: 2
• Log P: 2.79
• LOG S: -3.78
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 7