1-[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]-4-[(4-methyl-1H-pyrazol-1-yl)methyl]piperidine

• ChemBase编号: 701662
• 分子式: C20H22FN5O
• 平均质量: 367.4199832
• 单一同位素质量: 367.18083857
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)F)C(=O)N1CCC(Cn2ncc(c2)C)CC1
• Canonical SMILES: Fc1ccc(cc1)c1n[nH]c(c1)C(=O)N1CCC(CC1)Cn1ncc(c1)C
• InChI: InChI=1S/C20H22FN5O/c1-14-11-22-26(12-14)13-15-6-8-25(9-7-15)20(27)19-10-18(23-24-19)16-2-4-17(21)5-3-16/h2-5,10-12,15H,6-9,13H2,1H3,(H,23,24)
• InChIKey: MUJKTTURMHWVCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]-4-[(4-methyl-1H-pyrazol-1-yl)methyl]piperidine
• IUPAC传统名: 1-[5-(4-fluorophenyl)-2H-pyrazole-3-carbonyl]-4-[(4-methylpyrazol-1-yl)methyl]piperidine
• 别名: 1-{[3-(4-fluorophenyl)-1H-pyrazol-5-yl]carbonyl}-4-[(4-methyl-1H-pyrazol-1-yl)methyl]piperidine

理论计算性质

JChem

• Acid pKa: 9.403913
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.882769
• LogD (pH = 7.4): 2.8787863
• Log P: 2.8829656
• 摩尔折射率: 113.7589 cm^3
• 极化性: 38.985195 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: 1.35
• LOG S: -3.03
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 4