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

• ChemBase编号: 434384
• 分子式: C21H22N4O3
• 平均质量: 378.42438
• 单一同位素质量: 378.16919058
• SMILES: c1(c([nH]nc1)C1CCN(c2ncc(C(=O)O)cc2)CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1cn[nH]c1C1CCN(CC1)c1ccc(cn1)C(=O)O
• InChI: InChI=1S/C21H22N4O3/c1-28-17-4-2-3-15(11-17)18-13-23-24-20(18)14-7-9-25(10-8-14)19-6-5-16(12-22-19)21(26)27/h2-6,11-14H,7-10H2,1H3,(H,23,24)(H,26,27)
• InChIKey: GDMZOKHQNYFJKD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.732878
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.3065627
• LogD (pH = 7.4): 0.35187763
• Log P: 1.3554959
• 摩尔折射率: 107.9263 cm^3
• 极化性: 41.15972 Å^3
• 极化表面积: 91.34 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: 2
• Log P: 3.09
• LOG S: -4.6
• 极化表面积: 91.34 Å^2
• 可自由旋转的化学键: 5