1-{[5-(3-cyclohexyl-1H-pyrazol-4-yl)-1,2,4-oxadiazol-3-yl]methyl}-4-methylpiperazine

• ChemBase编号: 542865
• 分子式: C17H26N6O
• 平均质量: 330.42794
• 单一同位素质量: 330.21680948
• SMILES: c1(c2nc(no2)CN2CCN(CC2)C)c(n[nH]c1)C1CCCCC1
• Canonical SMILES: CN1CCN(CC1)Cc1noc(n1)c1c[nH]nc1C1CCCCC1
• InChI: InChI=1S/C17H26N6O/c1-22-7-9-23(10-8-22)12-15-19-17(24-21-15)14-11-18-20-16(14)13-5-3-2-4-6-13/h11,13H,2-10,12H2,1H3,(H,18,20)
• InChIKey: NVUAMEUVQXKKET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[5-(3-cyclohexyl-1H-pyrazol-4-yl)-1,2,4-oxadiazol-3-yl]methyl}-4-methylpiperazine
• IUPAC传统名: 1-{[5-(3-cyclohexyl-1H-pyrazol-4-yl)-1,2,4-oxadiazol-3-yl]methyl}-4-methylpiperazine
• 别名: 1-{[5-(3-cyclohexyl-1H-pyrazol-4-yl)-1,2,4-oxadiazol-3-yl]methyl}-4-methylpiperazine

理论计算性质

JChem

• Acid pKa: 9.827303
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.41675186
• LogD (pH = 7.4): 2.111724
• Log P: 2.5584671
• 摩尔折射率: 105.3603 cm^3
• 极化性: 36.153816 Å^3
• 极化表面积: 74.08 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: 6
• 质子供体: 1
• Log P: 2.65
• LOG S: -2.86
• 极化表面积: 74.08 Å^2
• 可自由旋转的化学键: 4