5-oxo-N-({2-[4-(pyridin-2-yl)piperazin-1-yl]pyridin-3-yl}methyl)-2,5-dihydro-1H-pyrazole-3-carboxamide

• ChemBase编号: 776388
• 分子式: C19H21N7O2
• 平均质量: 379.41574
• 单一同位素质量: 379.17567295
• SMILES: c1(cc(=O)[nH][nH]1)C(=O)NCc1c(N2CCN(c3ncccc3)CC2)nccc1
• Canonical SMILES: O=C(c1[nH][nH]c(=O)c1)NCc1cccnc1N1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C19H21N7O2/c27-17-12-15(23-24-17)19(28)22-13-14-4-3-7-21-18(14)26-10-8-25(9-11-26)16-5-1-2-6-20-16/h1-7,12H,8-11,13H2,(H,22,28)(H2,23,24,27)
• InChIKey: HURYOJINLXQLKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-oxo-N-({2-[4-(pyridin-2-yl)piperazin-1-yl]pyridin-3-yl}methyl)-2,5-dihydro-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-oxo-N-({2-[4-(pyridin-2-yl)piperazin-1-yl]pyridin-3-yl}methyl)-1,2-dihydropyrazole-3-carboxamide
• 别名: 5-oxo-N-{[2-(4-pyridin-2-ylpiperazin-1-yl)pyridin-3-yl]methyl}-2,5-dihydro-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 4.9188004
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -1.5534854
• LogD (pH = 7.4): -0.70352966
• Log P: -1.1867838
• 摩尔折射率: 117.5688 cm^3
• 极化性: 38.866566 Å^3
• 极化表面积: 102.49 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.33
• LOG S: -2.99
• 极化表面积: 110.01 Å^2
• 可自由旋转的化学键: 5