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

• ChemBase编号: 591202
• 分子式: C20H22FN5O
• 平均质量: 367.4199832
• 单一同位素质量: 367.18083857
• SMILES: c1(C(=O)N2CC(c3c(cn[nH]3)CC)CCC2)c(n[nH]c1)c1cc(F)ccc1
• Canonical SMILES: CCc1cn[nH]c1C1CCCN(C1)C(=O)c1c[nH]nc1c1cccc(c1)F
• InChI: InChI=1S/C20H22FN5O/c1-2-13-10-22-24-18(13)15-6-4-8-26(12-15)20(27)17-11-23-25-19(17)14-5-3-7-16(21)9-14/h3,5,7,9-11,15H,2,4,6,8,12H2,1H3,(H,22,24)(H,23,25)
• InChIKey: WZOXKCFIRXAQRZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.553376
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.168004
• LogD (pH = 7.4): 3.1678624
• Log P: 3.168167
• 摩尔折射率: 103.5687 cm^3
• 极化性: 39.065193 Å^3
• 极化表面积: 77.67 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: 2
• Log P: 2.24
• LOG S: -3.79
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 4