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

• ChemBase编号: 606647
• 分子式: C20H26N6O
• 平均质量: 366.46004
• 单一同位素质量: 366.21680948
• SMILES: c1(c(c2c(ccc(c2)C)C)n[nH]c1)CN1CCN(Cc2nc(on2)C)CC1
• Canonical SMILES: Cc1ccc(c(c1)c1n[nH]cc1CN1CCN(CC1)Cc1noc(n1)C)C
• InChI: InChI=1S/C20H26N6O/c1-14-4-5-15(2)18(10-14)20-17(11-21-23-20)12-25-6-8-26(9-7-25)13-19-22-16(3)27-24-19/h4-5,10-11H,6-9,12-13H2,1-3H3,(H,21,23)
• InChIKey: ISRUUYRYNGBDMM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.486629
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2743908
• LogD (pH = 7.4): 2.931275
• Log P: 3.308007
• 摩尔折射率: 108.3649 cm^3
• 极化性: 41.44822 Å^3
• 极化表面积: 74.08 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: 6
• 质子供体: 1
• Log P: 1.88
• LOG S: -2.46
• 极化表面积: 74.08 Å^2
• 可自由旋转的化学键: 5