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

• ChemBase编号: 710992
• 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(c2c(C(=O)O)cccn2)CCC1
• Canonical SMILES: Cc1ccc(cc1)c1cn[nH]c1C1CCCN(C1)c1ncccc1C(=O)O
• InChI: InChI=1S/C21H22N4O2/c1-14-6-8-15(9-7-14)18-12-23-24-19(18)16-4-3-11-25(13-16)20-17(21(26)27)5-2-10-22-20/h2,5-10,12,16H,3-4,11,13H2,1H3,(H,23,24)(H,26,27)
• InChIKey: RSDVIGDEFYSRDS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.5885234
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.067855
• LogD (pH = 7.4): 1.2330594
• Log P: 2.0926049
• 摩尔折射率: 106.4055 cm^3
• 极化性: 40.409008 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: 3.29
• LOG S: -4.65
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 4