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

• ChemBase编号: 830280
• 分子式: C14H17N3O3
• 平均质量: 275.30308
• 单一同位素质量: 275.12699142
• SMILES: c1(cc(=O)[nH][nH]1)C(=O)NCCOc1c(ccc(c1)C)C
• Canonical SMILES: Cc1ccc(c(c1)OCCNC(=O)c1[nH][nH]c(=O)c1)C
• InChI: InChI=1S/C14H17N3O3/c1-9-3-4-10(2)12(7-9)20-6-5-15-14(19)11-8-13(18)17-16-11/h3-4,7-8H,5-6H2,1-2H3,(H,15,19)(H2,16,17,18)
• InChIKey: OATAMDMMEXURHO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.967168
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.34432653
• LogD (pH = 7.4): -0.2916173
• Log P: 0.9084229
• 摩尔折射率: 86.3004 cm^3
• 极化性: 28.198503 Å^3
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.27
• LOG S: -2.29
• 极化表面积: 86.98 Å^2
• 可自由旋转的化学键: 5