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

• ChemBase编号: 611760
• 分子式: C22H26FN5O
• 平均质量: 395.4731432
• 单一同位素质量: 395.2121387
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)N1CC(c2c(c3ccc(cc3)F)cn[nH]2)CCC1
• Canonical SMILES: Fc1ccc(cc1)c1cn[nH]c1C1CCCN(C1)C(=O)c1cc(nn1C)C(C)C
• InChI: InChI=1S/C22H26FN5O/c1-14(2)19-11-20(27(3)26-19)22(29)28-10-4-5-16(13-28)21-18(12-24-25-21)15-6-8-17(23)9-7-15/h6-9,11-12,14,16H,4-5,10,13H2,1-3H3,(H,24,25)
• InChIKey: GXVFHJHYFRALMR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.369981
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2427561
• LogD (pH = 7.4): 3.2428944
• Log P: 3.2428963
• 摩尔折射率: 123.1849 cm^3
• 极化性: 42.658733 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: 2.07
• LOG S: -3.85
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 4