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

• ChemBase编号: 711474
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c1(c([nH]nc1)C1CCN(Cc2c(n[nH]c2)C(=O)O)CC1)c1c(C)cccc1
• Canonical SMILES: Cc1ccccc1c1cn[nH]c1C1CCN(CC1)Cc1c[nH]nc1C(=O)O
• InChI: InChI=1S/C20H23N5O2/c1-13-4-2-3-5-16(13)17-11-22-23-18(17)14-6-8-25(9-7-14)12-15-10-21-24-19(15)20(26)27/h2-5,10-11,14H,6-9,12H2,1H3,(H,21,24)(H,22,23)(H,26,27)
• InChIKey: FDCYCBIEJPUJNA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.8506515
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.10923838
• LogD (pH = 7.4): 0.08334359
• Log P: 0.10903572
• 摩尔折射率: 105.7772 cm^3
• 极化性: 40.351055 Å^3
• 极化表面积: 97.9 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.93
• LOG S: -3.51
• 极化表面积: 97.9 Å^2
• 可自由旋转的化学键: 5