N-ethyl-2-(5-methyl-3-oxo-2,3-dihydro-1H-pyrazol-4-yl)-N-{[2-(prop-2-en-1-yloxy)phenyl]methyl}acetamide

• ChemBase编号: 520712
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: c1(c(=O)[nH][nH]c1C)CC(=O)N(Cc1c(OCC=C)cccc1)CC
• Canonical SMILES: C=CCOc1ccccc1CN(C(=O)Cc1c(C)[nH][nH]c1=O)CC
• InChI: InChI=1S/C18H23N3O3/c1-4-10-24-16-9-7-6-8-14(16)12-21(5-2)17(22)11-15-13(3)19-20-18(15)23/h4,6-9H,1,5,10-12H2,2-3H3,(H2,19,20,23)
• InChIKey: NWYZTUUAHBHNKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-(5-methyl-3-oxo-2,3-dihydro-1H-pyrazol-4-yl)-N-{[2-(prop-2-en-1-yloxy)phenyl]methyl}acetamide
• IUPAC传统名: N-ethyl-2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-N-{[2-(prop-2-en-1-yloxy)phenyl]methyl}acetamide
• 别名: N-[2-(allyloxy)benzyl]-N-ethyl-2-(5-methyl-3-oxo-2,3-dihydro-1H-pyrazol-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 7.918802
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.208836
• LogD (pH = 7.4): 1.1032815
• Log P: 1.2103897
• 摩尔折射率: 104.6869 cm^3
• 极化性: 35.445515 Å^3
• 极化表面积: 70.67 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: 2
• Log P: 1.89
• LOG S: -3.21
• 极化表面积: 78.19 Å^2
• 可自由旋转的化学键: 8