3-(4-hydroxyphenyl)-N-{2-[(pyridin-3-yl)amino]ethyl}-1H-pyrazole-5-carboxamide

• ChemBase编号: 488644
• 分子式: C17H17N5O2
• 平均质量: 323.34918
• 单一同位素质量: 323.13822481
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)O)C(=O)NCCNc1cnccc1
• Canonical SMILES: Oc1ccc(cc1)c1n[nH]c(c1)C(=O)NCCNc1cccnc1
• InChI: InChI=1S/C17H17N5O2/c23-14-5-3-12(4-6-14)15-10-16(22-21-15)17(24)20-9-8-19-13-2-1-7-18-11-13/h1-7,10-11,19,23H,8-9H2,(H,20,24)(H,21,22)
• InChIKey: LAWZTFOVKXYHIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-hydroxyphenyl)-N-{2-[(pyridin-3-yl)amino]ethyl}-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(4-hydroxyphenyl)-N-[2-(pyridin-3-ylamino)ethyl]-2H-pyrazole-3-carboxamide
• 别名: 3-(4-hydroxyphenyl)-N-[2-(3-pyridinylamino)ethyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.149637
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 0.78150666
• LogD (pH = 7.4): 1.0451292
• Log P: 1.0580842
• 摩尔折射率: 92.469 cm^3
• 极化性: 35.043232 Å^3
• 极化表面积: 102.93 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 4
• Log P: -1.03
• LOG S: -1.41
• 极化表面积: 102.93 Å^2
• 可自由旋转的化学键: 6