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

• ChemBase编号: 577211
• 分子式: C14H22N6O
• 平均质量: 290.36408
• 单一同位素质量: 290.18550935
• SMILES: n1c(noc1Cc1c([nH]nc1C)C)CN1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)Cc1noc(n1)Cc1c(C)n[nH]c1C
• InChI: InChI=1S/C14H22N6O/c1-10-12(11(2)17-16-10)8-14-15-13(18-21-14)9-20-6-4-19(3)5-7-20/h4-9H2,1-3H3,(H,16,17)
• InChIKey: QNJOKFAWEXEHDO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.165629
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4435308
• LogD (pH = 7.4): 0.2562316
• Log P: 0.70185506
• 摩尔折射率: 83.3688 cm^3
• 极化性: 30.516693 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: 0.22
• LOG S: -1.81
• 极化表面积: 74.08 Å^2
• 可自由旋转的化学键: 4