5-{3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidine-1-carbonyl}-1,2-dihydropyridin-2-one

• ChemBase编号: 554551
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 362.17427596
• SMILES: c1(c(c2ccc(cc2)C)cn[nH]1)C1CN(C(=O)c2c[nH]c(=O)cc2)CCC1
• Canonical SMILES: Cc1ccc(cc1)c1cn[nH]c1C1CCCN(C1)C(=O)c1ccc(=O)[nH]c1
• InChI: InChI=1S/C21H22N4O2/c1-14-4-6-15(7-5-14)18-12-23-24-20(18)17-3-2-10-25(13-17)21(27)16-8-9-19(26)22-11-16/h4-9,11-12,17H,2-3,10,13H2,1H3,(H,22,26)(H,23,24)
• InChIKey: RPEFKFNUUWHZRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidine-1-carbonyl}-1,2-dihydropyridin-2-one
• IUPAC传统名: 5-{3-[4-(4-methylphenyl)-2H-pyrazol-3-yl]piperidine-1-carbonyl}-1H-pyridin-2-one
• 别名: 5-({3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}carbonyl)pyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 10.5870905
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7118789
• LogD (pH = 7.4): 1.7116985
• Log P: 1.7119493
• 摩尔折射率: 106.1662 cm^3
• 极化性: 40.582794 Å^3
• 极化表面积: 78.09 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: 3
• 质子供体: 2
• Log P: 1.6
• LOG S: -3.21
• 极化表面积: 81.85 Å^2
• 可自由旋转的化学键: 3