6-{4-[3-(pyridin-2-yl)-1H-pyrazole-5-carbonyl]piperazin-1-yl}pyridine-3-carbonitrile

• ChemBase编号: 402932
• 分子式: C19H17N7O
• 平均质量: 359.38458
• 单一同位素质量: 359.1494582
• SMILES: c1(cc(n[nH]1)c1ncccc1)C(=O)N1CCN(c2ncc(C#N)cc2)CC1
• Canonical SMILES: N#Cc1ccc(nc1)N1CCN(CC1)C(=O)c1[nH]nc(c1)c1ccccn1
• InChI: InChI=1S/C19H17N7O/c20-12-14-4-5-18(22-13-14)25-7-9-26(10-8-25)19(27)17-11-16(23-24-17)15-3-1-2-6-21-15/h1-6,11,13H,7-10H2,(H,23,24)
• InChIKey: WCQKPJGNXYYGTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{4-[3-(pyridin-2-yl)-1H-pyrazole-5-carbonyl]piperazin-1-yl}pyridine-3-carbonitrile
• IUPAC传统名: 6-{4-[5-(pyridin-2-yl)-2H-pyrazole-3-carbonyl]piperazin-1-yl}pyridine-3-carbonitrile
• 别名: 6-{4-[(3-pyridin-2-yl-1H-pyrazol-5-yl)carbonyl]piperazin-1-yl}nicotinonitrile

理论计算性质

JChem

• Acid pKa: 8.827099
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.6671401
• LogD (pH = 7.4): 1.6522418
• Log P: 1.667798
• 摩尔折射率: 101.1568 cm^3
• 极化性: 38.341976 Å^3
• 极化表面积: 101.8 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: 1
• Log P: -0.6
• LOG S: -2.88
• 极化表面积: 101.8 Å^2
• 可自由旋转的化学键: 3