3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]-1-(1H-pyrazol-3-ylmethyl)piperidine

• ChemBase编号: 442492
• 分子式: C18H20FN5
• 平均质量: 325.3833032
• 单一同位素质量: 325.17027389
• SMILES: c1(c(c2ccc(cc2)F)cn[nH]1)C1CN(Cc2n[nH]cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)c1cn[nH]c1C1CCCN(C1)Cc1n[nH]cc1
• InChI: InChI=1S/C18H20FN5/c19-15-5-3-13(4-6-15)17-10-21-23-18(17)14-2-1-9-24(11-14)12-16-7-8-20-22-16/h3-8,10,14H,1-2,9,11-12H2,(H,20,22)(H,21,23)
• InChIKey: RHWFANXVHCQTNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]-1-(1H-pyrazol-3-ylmethyl)piperidine
• IUPAC传统名: 3-[4-(4-fluorophenyl)-2H-pyrazol-3-yl]-1-(1H-pyrazol-3-ylmethyl)piperidine
• 别名: 3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]-1-(1H-pyrazol-3-ylmethyl)piperidine

理论计算性质

JChem

• Acid pKa: 13.998733
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.071216375
• LogD (pH = 7.4): 1.8366438
• Log P: 2.5492032
• 摩尔折射率: 93.4472 cm^3
• 极化性: 35.897938 Å^3
• 极化表面积: 60.6 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: 2.47
• LOG S: -4.05
• 极化表面积: 60.6 Å^2
• 可自由旋转的化学键: 4