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

• ChemBase编号: 849566
• 分子式: C18H25N3O3
• 平均质量: 331.4094
• 单一同位素质量: 331.18959168
• SMILES: c1([nH]nc(c1C)CC)C(=O)N(CCCOc1ccc(cc1)OC)C
• Canonical SMILES: CCc1n[nH]c(c1C)C(=O)N(CCCOc1ccc(cc1)OC)C
• InChI: InChI=1S/C18H25N3O3/c1-5-16-13(2)17(20-19-16)18(22)21(3)11-6-12-24-15-9-7-14(23-4)8-10-15/h7-10H,5-6,11-12H2,1-4H3,(H,19,20)
• InChIKey: SDOQLCUCLWPTST-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.727426
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3869743
• LogD (pH = 7.4): 2.3870676
• Log P: 2.3870888
• 摩尔折射率: 94.6351 cm^3
• 极化性: 35.507713 Å^3
• 极化表面积: 67.45 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: 4
• 质子供体: 1
• Log P: 3.03
• LOG S: -4.21
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 8