2-{4-[4-(3-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}pyridine-3-carboxylic acid

• ChemBase编号: 639458
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 362.17427596
• SMILES: c1(c([nH]nc1)C1CCN(c2c(C(=O)O)cccn2)CC1)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)c1cn[nH]c1C1CCN(CC1)c1ncccc1C(=O)O
• InChI: InChI=1S/C21H22N4O2/c1-14-4-2-5-16(12-14)18-13-23-24-19(18)15-7-10-25(11-8-15)20-17(21(26)27)6-3-9-22-20/h2-6,9,12-13,15H,7-8,10-11H2,1H3,(H,23,24)(H,26,27)
• InChIKey: SEWLVJHLOCOLDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[4-(3-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}pyridine-3-carboxylic acid
• IUPAC传统名: 2-{4-[4-(3-methylphenyl)-2H-pyrazol-3-yl]piperidin-1-yl}pyridine-3-carboxylic acid
• 别名: 2-{4-[4-(3-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}nicotinic acid

理论计算性质

JChem

• Acid pKa: 2.607084
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.0260983
• LogD (pH = 7.4): 1.1956973
• Log P: 2.0504823
• 摩尔折射率: 106.5043 cm^3
• 极化性: 40.41026 Å^3
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 4
• 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: 4