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

• ChemBase编号: 582574
• 分子式: C18H22N6O2
• 平均质量: 354.40628
• 单一同位素质量: 354.18042397
• SMILES: c1(c2nc(no2)CN2CCN(CC2)C)cc(n[nH]1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1n[nH]c(c1)c1onc(n1)CN1CCN(CC1)C
• InChI: InChI=1S/C18H22N6O2/c1-23-7-9-24(10-8-23)12-17-19-18(26-22-17)16-11-15(20-21-16)13-3-5-14(25-2)6-4-13/h3-6,11H,7-10,12H2,1-2H3,(H,20,21)
• InChIKey: NXBIOJNJXFHTRE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.179793
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.034169517
• LogD (pH = 7.4): 1.6545697
• Log P: 1.9173231
• 摩尔折射率: 110.6715 cm^3
• 极化性: 39.368927 Å^3
• 极化表面积: 83.31 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: 1
• Log P: 1.23
• LOG S: -1.82
• 极化表面积: 83.31 Å^2
• 可自由旋转的化学键: 5