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

• ChemBase编号: 399246
• 分子式: C18H20N6O2
• 平均质量: 352.3904
• 单一同位素质量: 352.16477391
• SMILES: n1c(noc1C)CN1CCN(C(=O)c2cc(n3nccc3)ccc2)CC1
• Canonical SMILES: Cc1onc(n1)CN1CCN(CC1)C(=O)c1cccc(c1)n1cccn1
• InChI: InChI=1S/C18H20N6O2/c1-14-20-17(21-26-14)13-22-8-10-23(11-9-22)18(25)15-4-2-5-16(12-15)24-7-3-6-19-24/h2-7,12H,8-11,13H2,1H3
• InChIKey: IPWRTMCWXSLVNC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2474777
• LogD (pH = 7.4): 1.2680851
• Log P: 1.2683542
• 摩尔折射率: 98.5217 cm^3
• 极化性: 36.724625 Å^3
• 极化表面积: 80.29 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: 0
• Log P: 0.28
• LOG S: -3.32
• 极化表面积: 80.29 Å^2
• 可自由旋转的化学键: 4