1-[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidine

• ChemBase编号: 780842
• 分子式: C19H20FN5O2
• 平均质量: 369.3928032
• 单一同位素质量: 369.16010313
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)F)C(=O)N1CCC(Cc2nc(no2)C)CC1
• Canonical SMILES: Fc1ccc(cc1)c1n[nH]c(c1)C(=O)N1CCC(CC1)Cc1onc(n1)C
• InChI: InChI=1S/C19H20FN5O2/c1-12-21-18(27-24-12)10-13-6-8-25(9-7-13)19(26)17-11-16(22-23-17)14-2-4-15(20)5-3-14/h2-5,11,13H,6-10H2,1H3,(H,22,23)
• InChIKey: ASIOITMOPAAVCW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.403914
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5457723
• LogD (pH = 7.4): 2.5416834
• Log P: 2.5458455
• 摩尔折射率: 99.5278 cm^3
• 极化性: 37.326195 Å^3
• 极化表面积: 87.91 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: 5
• 质子供体: 1
• Log P: 0.49
• LOG S: -2.3
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 4