2-(5-{3-[2-(4-methylpiperazin-1-yl)ethyl]-1,2,4-oxadiazol-5-yl}-1H-pyrazol-3-yl)phenol

• ChemBase编号: 458870
• 分子式: C18H22N6O2
• 平均质量: 354.40628
• 单一同位素质量: 354.18042397
• SMILES: c1(c2nc(no2)CCN2CCN(CC2)C)cc(n[nH]1)c1c(O)cccc1
• Canonical SMILES: CN1CCN(CC1)CCc1noc(n1)c1[nH]nc(c1)c1ccccc1O
• InChI: InChI=1S/C18H22N6O2/c1-23-8-10-24(11-9-23)7-6-17-19-18(26-22-17)15-12-14(20-21-15)13-4-2-3-5-16(13)25/h2-5,12,25H,6-11H2,1H3,(H,20,21)
• InChIKey: LNZIMUWWGPGDDO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.759852
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.40382785
• LogD (pH = 7.4): 1.363528
• Log P: 1.7418848
• 摩尔折射率: 110.8886 cm^3
• 极化性: 39.225117 Å^3
• 极化表面积: 94.31 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: 7
• 质子供体: 2
• Log P: 0.21
• LOG S: -1.68
• 极化表面积: 94.31 Å^2
• 可自由旋转的化学键: 5