N-{1-[3-(4-hydroxyphenyl)-1H-pyrazole-5-carbonyl]pyrrolidin-3-yl}acetamide

• ChemBase编号: 550790
• 分子式: C16H18N4O3
• 平均质量: 314.33912
• 单一同位素质量: 314.13789046
• SMILES: c1(C(=O)N2CC(NC(=O)C)CC2)cc(n[nH]1)c1ccc(cc1)O
• Canonical SMILES: CC(=O)NC1CCN(C1)C(=O)c1[nH]nc(c1)c1ccc(cc1)O
• InChI: InChI=1S/C16H18N4O3/c1-10(21)17-12-6-7-20(9-12)16(23)15-8-14(18-19-15)11-2-4-13(22)5-3-11/h2-5,8,12,22H,6-7,9H2,1H3,(H,17,21)(H,18,19)
• InChIKey: USOWUJIUWNDNBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[3-(4-hydroxyphenyl)-1H-pyrazole-5-carbonyl]pyrrolidin-3-yl}acetamide
• IUPAC传统名: N-{1-[5-(4-hydroxyphenyl)-2H-pyrazole-3-carbonyl]pyrrolidin-3-yl}acetamide
• 别名: N-(1-{[3-(4-hydroxyphenyl)-1H-pyrazol-5-yl]carbonyl}-3-pyrrolidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 9.134729
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.19487754
• LogD (pH = 7.4): 0.18716586
• Log P: 0.19499838
• 摩尔折射率: 85.2 cm^3
• 极化性: 33.06398 Å^3
• 极化表面积: 98.32 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -1.7
• LOG S: -0.77
• 极化表面积: 98.32 Å^2
• 可自由旋转的化学键: 3