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

• ChemBase编号: 458164
• 分子式: C21H19N5O2
• 平均质量: 373.40786
• 单一同位素质量: 373.15387487
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)O)C(=O)N1CCN(c2ccc(C#N)cc2)CC1
• Canonical SMILES: N#Cc1ccc(cc1)N1CCN(CC1)C(=O)c1[nH]nc(c1)c1ccc(cc1)O
• InChI: InChI=1S/C21H19N5O2/c22-14-15-1-5-17(6-2-15)25-9-11-26(12-10-25)21(28)20-13-19(23-24-20)16-3-7-18(27)8-4-16/h1-8,13,27H,9-12H2,(H,23,24)
• InChIKey: LJKDLZSZUBJPJS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.134279
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.8191419
• LogD (pH = 7.4): 2.811429
• Log P: 2.8192697
• 摩尔折射率: 107.51 cm^3
• 极化性: 40.72526 Å^3
• 极化表面积: 96.25 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: 2
• Log P: 0.54
• LOG S: -2.07
• 极化表面积: 96.25 Å^2
• 可自由旋转的化学键: 3