1-{4-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-2-(5-methyl-1H-pyrazol-1-yl)ethan-1-one

• ChemBase编号: 850980
• 分子式: C20H22FN5O
• 平均质量: 367.4199832
• 单一同位素质量: 367.18083857
• SMILES: c1(c([nH]nc1)C1CCN(C(=O)Cn2nccc2C)CC1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1cn[nH]c1C1CCN(CC1)C(=O)Cn1nccc1C
• InChI: InChI=1S/C20H22FN5O/c1-14-5-8-23-26(14)13-19(27)25-9-6-15(7-10-25)20-18(12-22-24-20)16-3-2-4-17(21)11-16/h2-5,8,11-12,15H,6-7,9-10,13H2,1H3,(H,22,24)
• InChIKey: IEQTYIYQAUJDOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-2-(5-methyl-1H-pyrazol-1-yl)ethan-1-one
• IUPAC传统名: 1-{4-[4-(3-fluorophenyl)-2H-pyrazol-3-yl]piperidin-1-yl}-2-(5-methylpyrazol-1-yl)ethanone
• 别名: 4-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]-1-[(5-methyl-1H-pyrazol-1-yl)acetyl]piperidine

理论计算性质

JChem

• Acid pKa: 13.982628
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9260194
• LogD (pH = 7.4): 1.9264029
• Log P: 1.9264079
• 摩尔折射率: 113.5914 cm^3
• 极化性: 39.271267 Å^3
• 极化表面积: 66.81 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: 3
• 质子供体: 1
• Log P: 2.9
• LOG S: -4.36
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 4