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

• ChemBase编号: 855189
• 分子式: C21H22N4O
• 平均质量: 346.42558
• 单一同位素质量: 346.17936134
• SMILES: c1(c([nH]nc1)C1CCN(C(=O)c2ncccc2)CC1)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)c1cn[nH]c1C1CCN(CC1)C(=O)c1ccccn1
• InChI: InChI=1S/C21H22N4O/c1-15-5-4-6-17(13-15)18-14-23-24-20(18)16-8-11-25(12-9-16)21(26)19-7-2-3-10-22-19/h2-7,10,13-14,16H,8-9,11-12H2,1H3,(H,23,24)
• InChIKey: PYVFGRBUSATJIG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.289851
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0174015
• LogD (pH = 7.4): 3.0174823
• Log P: 3.0174835
• 摩尔折射率: 103.0058 cm^3
• 极化性: 39.879807 Å^3
• 极化表面积: 61.88 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: 3
• 质子供体: 1
• Log P: 2.61
• LOG S: -3.96
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3