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

• ChemBase编号: 684058
• 分子式: C19H20FN5O2
• 平均质量: 369.3928032
• 单一同位素质量: 369.16010313
• SMILES: c1(c(n[nH]c1)C(=O)O)CN1CC(c2c(c3ccc(cc3)F)cn[nH]2)CCC1
• Canonical SMILES: Fc1ccc(cc1)c1cn[nH]c1C1CCCN(C1)Cc1c[nH]nc1C(=O)O
• InChI: InChI=1S/C19H20FN5O2/c20-15-5-3-12(4-6-15)16-9-22-23-17(16)13-2-1-7-25(10-13)11-14-8-21-24-18(14)19(26)27/h3-6,8-9,13H,1-2,7,10-11H2,(H,21,24)(H,22,23)(H,26,27)
• InChIKey: KTACIAJUBYJMMW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.838459
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.22024037
• LogD (pH = 7.4): -0.23204339
• Log P: -0.2200479
• 摩尔折射率: 100.8536 cm^3
• 极化性: 38.25661 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: 1.82
• LOG S: -3.45
• 极化表面积: 97.9 Å^2
• 可自由旋转的化学键: 5