6-{4-[4-(1H-pyrazol-3-yl)benzoyl]piperazin-1-yl}pyridine-3-carbonitrile

• ChemBase编号: 699456
• 分子式: C20H18N6O
• 平均质量: 358.39652
• 单一同位素质量: 358.15420923
• SMILES: C(=O)(N1CCN(c2ncc(C#N)cc2)CC1)c1ccc(c2n[nH]cc2)cc1
• Canonical SMILES: N#Cc1ccc(nc1)N1CCN(CC1)C(=O)c1ccc(cc1)c1n[nH]cc1
• InChI: InChI=1S/C20H18N6O/c21-13-15-1-6-19(22-14-15)25-9-11-26(12-10-25)20(27)17-4-2-16(3-5-17)18-7-8-23-24-18/h1-8,14H,9-12H2,(H,23,24)
• InChIKey: HAYWJOYYLZUNJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{4-[4-(1H-pyrazol-3-yl)benzoyl]piperazin-1-yl}pyridine-3-carbonitrile
• IUPAC传统名: 6-{4-[4-(1H-pyrazol-3-yl)benzoyl]piperazin-1-yl}pyridine-3-carbonitrile
• 别名: 6-{4-[4-(1H-pyrazol-3-yl)benzoyl]-1-piperazinyl}nicotinonitrile

理论计算性质

JChem

• Acid pKa: 14.759207
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5790308
• LogD (pH = 7.4): 2.5796115
• Log P: 2.579619
• 摩尔折射率: 103.8082 cm^3
• 极化性: 39.21892 Å^3
• 极化表面积: 88.91 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: 1
• Log P: 0.83
• LOG S: -2.79
• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 3