5-{3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidine-1-carbonyl}pyridine-2,4-diol

• ChemBase编号: 556762
• 分子式: C21H22N4O3
• 平均质量: 378.42438
• 单一同位素质量: 378.16919058
• SMILES: C(=O)(c1c(cc(nc1)O)O)N1CC(c2c(c3ccc(cc3)C)cn[nH]2)CCC1
• Canonical SMILES: Cc1ccc(cc1)c1cn[nH]c1C1CCCN(C1)C(=O)c1cnc(cc1O)O
• InChI: InChI=1S/C21H22N4O3/c1-13-4-6-14(7-5-13)16-11-23-24-20(16)15-3-2-8-25(12-15)21(28)17-10-22-19(27)9-18(17)26/h4-7,9-11,15H,2-3,8,12H2,1H3,(H,23,24)(H2,22,26,27)
• InChIKey: YROXXADKBZTJCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidine-1-carbonyl}pyridine-2,4-diol
• IUPAC传统名: 5-{3-[4-(4-methylphenyl)-2H-pyrazol-3-yl]piperidine-1-carbonyl}pyridine-2,4-diol
• 别名: 5-({3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}carbonyl)pyridine-2,4-diol

理论计算性质

JChem

• Acid pKa: 8.8051405
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 3.3102365
• LogD (pH = 7.4): 3.2941315
• Log P: 3.3105168
• 摩尔折射率: 107.5543 cm^3
• 极化性: 41.064747 Å^3
• 极化表面积: 102.34 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.08
• LOG S: -3.34
• 极化表面积: 102.34 Å^2
• 可自由旋转的化学键: 3