2-{3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidine-1-carbonyl}pyridin-3-ol

• ChemBase编号: 765674
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 362.17427596
• SMILES: C(=O)(c1ncccc1O)N1CC(c2c(c3ccc(cc3)C)cn[nH]2)CCC1
• Canonical SMILES: Cc1ccc(cc1)c1cn[nH]c1C1CCCN(C1)C(=O)c1ncccc1O
• InChI: InChI=1S/C21H22N4O2/c1-14-6-8-15(9-7-14)17-12-23-24-19(17)16-4-3-11-25(13-16)21(27)20-18(26)5-2-10-22-20/h2,5-10,12,16,26H,3-4,11,13H2,1H3,(H,23,24)
• InChIKey: QOQVRXPNAYOMPO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.522848
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.4013515
• LogD (pH = 7.4): 3.168746
• Log P: 3.405475
• 摩尔折射率: 104.8879 cm^3
• 极化性: 40.46809 Å^3
• 极化表面积: 82.11 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: 3.28
• LOG S: -4.64
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 3