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

• ChemBase编号: 382864
• 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)c1c(C)cccc1
• Canonical SMILES: OC(=O)c1cccnc1N1CCC(CC1)c1[nH]ncc1c1ccccc1C
• InChI: InChI=1S/C21H22N4O2/c1-14-5-2-3-6-16(14)18-13-23-24-19(18)15-8-11-25(12-9-15)20-17(21(26)27)7-4-10-22-20/h2-7,10,13,15H,8-9,11-12H2,1H3,(H,23,24)(H,26,27)
• InChIKey: SHSCBNBEAVQNKD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.6066892
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.0260987
• LogD (pH = 7.4): 1.1956973
• Log P: 2.0504837
• 摩尔折射率: 106.5043 cm^3
• 极化性: 40.410072 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