2-{5-[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridine-1-carbonyl]-1H-pyrazol-3-yl}pyridine

• ChemBase编号: 444592
• 分子式: C20H17FN4O
• 平均质量: 348.3735832
• 单一同位素质量: 348.1386394
• SMILES: c1(cc(n[nH]1)c1ncccc1)C(=O)N1CC=C(c2ccc(cc2)F)CC1
• Canonical SMILES: Fc1ccc(cc1)C1=CCN(CC1)C(=O)c1[nH]nc(c1)c1ccccn1
• InChI: InChI=1S/C20H17FN4O/c21-16-6-4-14(5-7-16)15-8-11-25(12-9-15)20(26)19-13-18(23-24-19)17-3-1-2-10-22-17/h1-8,10,13H,9,11-12H2,(H,23,24)
• InChIKey: PYHSAQPDKSPXOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridine-1-carbonyl]-1H-pyrazol-3-yl}pyridine
• IUPAC传统名: 2-{5-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]-1H-pyrazol-3-yl}pyridine
• 别名: 2-(5-{[4-(4-fluorophenyl)-3,6-dihydropyridin-1(2H)-yl]carbonyl}-1H-pyrazol-3-yl)pyridine

理论计算性质

JChem

• Acid pKa: 8.824546
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.99941
• LogD (pH = 7.4): 2.9839888
• Log P: 2.9996295
• 摩尔折射率: 98.428 cm^3
• 极化性: 37.58836 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: 1.32
• LOG S: -2.87
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3