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

• ChemBase编号: 608313
• 分子式: C20H26N6O
• 平均质量: 366.46004
• 单一同位素质量: 366.21680948
• SMILES: n1c(noc1c1ccc(Cn2nc(cc2C)C)cc1)CN1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)Cc1noc(n1)c1ccc(cc1)Cn1nc(cc1C)C
• InChI: InChI=1S/C20H26N6O/c1-15-12-16(2)26(22-15)13-17-4-6-18(7-5-17)20-21-19(23-27-20)14-25-10-8-24(3)9-11-25/h4-7,12H,8-11,13-14H2,1-3H3
• InChIKey: ALLGMRIMVRKBNG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.3527464
• LogD (pH = 7.4): 2.0530667
• Log P: 2.5005052
• 摩尔折射率: 129.1364 cm^3
• 极化性: 40.771626 Å^3
• 极化表面积: 63.22 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: 0
• Log P: 2.09
• LOG S: -2.65
• 极化表面积: 63.22 Å^2
• 可自由旋转的化学键: 5