2-{4-[3-(4-hydroxyphenyl)-1H-pyrazole-5-carbonyl]piperazin-1-yl}pyridine-3-carbonitrile

• ChemBase编号: 785994
• 分子式: C20H18N6O2
• 平均质量: 374.39592
• 单一同位素质量: 374.14912385
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)O)C(=O)N1CCN(c2c(C#N)cccn2)CC1
• Canonical SMILES: N#Cc1cccnc1N1CCN(CC1)C(=O)c1[nH]nc(c1)c1ccc(cc1)O
• InChI: InChI=1S/C20H18N6O2/c21-13-15-2-1-7-22-19(15)25-8-10-26(11-9-25)20(28)18-12-17(23-24-18)14-3-5-16(27)6-4-14/h1-7,12,27H,8-11H2,(H,23,24)
• InChIKey: GZTHRAFUQXQGPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[3-(4-hydroxyphenyl)-1H-pyrazole-5-carbonyl]piperazin-1-yl}pyridine-3-carbonitrile
• IUPAC传统名: 2-{4-[5-(4-hydroxyphenyl)-2H-pyrazole-3-carbonyl]piperazin-1-yl}pyridine-3-carbonitrile
• 别名: 2-(4-{[3-(4-hydroxyphenyl)-1H-pyrazol-5-yl]carbonyl}-1-piperazinyl)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 9.134278
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.195056
• LogD (pH = 7.4): 2.188203
• Log P: 2.1960547
• 摩尔折射率: 105.6666 cm^3
• 极化性: 39.833427 Å^3
• 极化表面积: 109.14 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: 5
• 质子供体: 2
• Log P: -0.27
• LOG S: -2.69
• 极化表面积: 109.14 Å^2
• 可自由旋转的化学键: 3