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

• ChemBase编号: 819175
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c1(c(CN2CCC(c3c(c4cc(ccc4)C)cn[nH]3)CC2)c[nH]n1)C(=O)O
• Canonical SMILES: Cc1cccc(c1)c1cn[nH]c1C1CCN(CC1)Cc1c[nH]nc1C(=O)O
• InChI: InChI=1S/C20H23N5O2/c1-13-3-2-4-15(9-13)17-11-22-23-18(17)14-5-7-25(8-6-14)12-16-10-21-24-19(16)20(26)27/h2-4,9-11,14H,5-8,12H2,1H3,(H,21,24)(H,22,23)(H,26,27)
• InChIKey: JUJQHUSWROQLFE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.8508065
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.10923852
• LogD (pH = 7.4): 0.08332443
• Log P: 0.109035514
• 摩尔折射率: 105.7772 cm^3
• 极化性: 40.35124 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