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

• ChemBase编号: 673728
• 分子式: C18H25N3O2
• 平均质量: 315.41
• 单一同位素质量: 315.19467706
• SMILES: c1(C(=O)N(CCCOc2c(CC)cccc2)C)n(ncc1)CC
• Canonical SMILES: CCc1ccccc1OCCCN(C(=O)c1ccnn1CC)C
• InChI: InChI=1S/C18H25N3O2/c1-4-15-9-6-7-10-17(15)23-14-8-13-20(3)18(22)16-11-12-19-21(16)5-2/h6-7,9-12H,4-5,8,13-14H2,1-3H3
• InChIKey: MMRUDRPNPJDODQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-[3-(2-ethylphenoxy)propyl]-N-methyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-ethyl-N-[3-(2-ethylphenoxy)propyl]-N-methylpyrazole-3-carboxamide
• 别名: 1-ethyl-N-[3-(2-ethylphenoxy)propyl]-N-methyl-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): 2.6378927
• LogD (pH = 7.4): 2.6379066
• Log P: 2.6379068
• 摩尔折射率: 103.5191 cm^3
• 极化性: 34.82174 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: 3.38
• LOG S: -4.38
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 8