1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-4-[4-(2-methylphenyl)-1H-pyrazol-5-yl]piperidine

• ChemBase编号: 523661
• 分子式: C21H27N5
• 平均质量: 349.47258
• 单一同位素质量: 349.22664589
• SMILES: c1(c([nH]nc1)C1CCN(Cc2cn(nc2)CC)CC1)c1c(C)cccc1
• Canonical SMILES: CCn1ncc(c1)CN1CCC(CC1)c1[nH]ncc1c1ccccc1C
• InChI: InChI=1S/C21H27N5/c1-3-26-15-17(12-23-26)14-25-10-8-18(9-11-25)21-20(13-22-24-21)19-7-5-4-6-16(19)2/h4-7,12-13,15,18H,3,8-11,14H2,1-2H3,(H,22,24)
• InChIKey: QVIHFUPYPYADJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-4-[4-(2-methylphenyl)-1H-pyrazol-5-yl]piperidine
• IUPAC传统名: 1-[(1-ethylpyrazol-4-yl)methyl]-4-[4-(2-methylphenyl)-2H-pyrazol-3-yl]piperidine
• 别名: 1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-4-[4-(2-methylphenyl)-1H-pyrazol-5-yl]piperidine

理论计算性质

JChem

• Acid pKa: 14.475115
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.46727702
• LogD (pH = 7.4): 2.2299802
• Log P: 3.2773778
• 摩尔折射率: 118.8576 cm^3
• 极化性: 41.66311 Å^3
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.83
• LOG S: -3.16
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 5