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

• ChemBase编号: 713574
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)O)C(=O)N(CCOc1c(CC)cccc1)C
• Canonical SMILES: CCc1ccccc1OCCN(C(=O)c1[nH]nc(c1)c1ccc(cc1)O)C
• InChI: InChI=1S/C21H23N3O3/c1-3-15-6-4-5-7-20(15)27-13-12-24(2)21(26)19-14-18(22-23-19)16-8-10-17(25)11-9-16/h4-11,14,25H,3,12-13H2,1-2H3,(H,22,23)
• InChIKey: OVZILSPDSMFBBP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.1363735
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.8268528
• LogD (pH = 7.4): 3.81917
• Log P: 3.8269734
• 摩尔折射率: 105.4342 cm^3
• 极化性: 40.930298 Å^3
• 极化表面积: 78.45 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: 4
• 质子供体: 2
• Log P: 2.37
• LOG S: -3.31
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 7