6-{3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}pyridine-3-carboxylic acid

• ChemBase编号: 738776
• 分子式: C20H19FN4O2
• 平均质量: 366.3888632
• 单一同位素质量: 366.14920409
• SMILES: c1(c(c2ccc(cc2)F)cn[nH]1)C1CN(c2ncc(C(=O)O)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)c1cn[nH]c1C1CCCN(C1)c1ccc(cn1)C(=O)O
• InChI: InChI=1S/C20H19FN4O2/c21-16-6-3-13(4-7-16)17-11-23-24-19(17)15-2-1-9-25(12-15)18-8-5-14(10-22-18)20(26)27/h3-8,10-11,15H,1-2,9,12H2,(H,23,24)(H,26,27)
• InChIKey: MVRHPBZOQZPKOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}pyridine-3-carboxylic acid
• IUPAC传统名: 6-{3-[4-(4-fluorophenyl)-2H-pyrazol-3-yl]piperidin-1-yl}pyridine-3-carboxylic acid
• 别名: 6-{3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}nicotinic acid

理论计算性质

JChem

• Acid pKa: 1.7086879
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6485474
• LogD (pH = 7.4): 0.6896058
• Log P: 1.6987743
• 摩尔折射率: 101.5807 cm^3
• 极化性: 38.30148 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: 3.26
• LOG S: -4.66
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 4