3-(4-ethyl-1H-pyrazol-5-yl)-1-[(3-ethyl-1H-pyrazol-5-yl)methyl]piperidine

• ChemBase编号: 649881
• 分子式: C16H25N5
• 平均质量: 287.4032
• 单一同位素质量: 287.21099583
• SMILES: c1(c(cn[nH]1)CC)C1CN(Cc2[nH]nc(c2)CC)CCC1
• Canonical SMILES: CCc1n[nH]c(c1)CN1CCCC(C1)c1[nH]ncc1CC
• InChI: InChI=1S/C16H25N5/c1-3-12-9-17-20-16(12)13-6-5-7-21(10-13)11-15-8-14(4-2)18-19-15/h8-9,13H,3-7,10-11H2,1-2H3,(H,17,20)(H,18,19)
• InChIKey: ZIDNLJCUJNLNEQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.492749
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.14721633
• LogD (pH = 7.4): 1.6235347
• Log P: 2.387701
• 摩尔折射率: 87.3549 cm^3
• 极化性: 32.50965 Å^3
• 极化表面积: 60.6 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: 2
• Log P: 2.43
• LOG S: -2.36
• 极化表面积: 60.6 Å^2
• 可自由旋转的化学键: 5