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

• ChemBase编号: 605202
• 分子式: C18H25N3O2
• 平均质量: 315.41
• 单一同位素质量: 315.19467706
• SMILES: c1([nH]nc(c1C)CC)C(=O)N(CCOc1c(CC)cccc1)C
• Canonical SMILES: CCc1ccccc1OCCN(C(=O)c1[nH]nc(c1C)CC)C
• InChI: InChI=1S/C18H25N3O2/c1-5-14-9-7-8-10-16(14)23-12-11-21(4)18(22)17-13(3)15(6-2)19-20-17/h7-10H,5-6,11-12H2,1-4H3,(H,19,20)
• InChIKey: SKGXNYXVXPGTLH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.7188
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4426763
• LogD (pH = 7.4): 3.4427686
• Log P: 3.4427905
• 摩尔折射率: 92.9487 cm^3
• 极化性: 34.745365 Å^3
• 极化表面积: 58.22 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: 1
• Log P: 3.65
• LOG S: -4.62
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 7