1-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl}-2-[2-(propan-2-yl)-1H-imidazol-1-yl]propan-1-one

• ChemBase编号: 475255
• 分子式: C17H26N6O2
• 平均质量: 346.42734
• 单一同位素质量: 346.2117241
• SMILES: n1(c(ncc1)C(C)C)C(C(=O)N1CCN(Cc2nc(on2)C)CC1)C
• Canonical SMILES: O=C(C(n1ccnc1C(C)C)C)N1CCN(CC1)Cc1noc(n1)C
• InChI: InChI=1S/C17H26N6O2/c1-12(2)16-18-5-6-23(16)13(3)17(24)22-9-7-21(8-10-22)11-15-19-14(4)25-20-15/h5-6,12-13H,7-11H2,1-4H3
• InChIKey: ASKGSUJQQILKET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl}-2-[2-(propan-2-yl)-1H-imidazol-1-yl]propan-1-one
• IUPAC传统名: 2-(2-isopropylimidazol-1-yl)-1-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl}propan-1-one
• 别名: 1-[2-(2-isopropyl-1H-imidazol-1-yl)propanoyl]-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.18050057
• LogD (pH = 7.4): 1.0904583
• Log P: 1.2264365
• 摩尔折射率: 94.9759 cm^3
• 极化性: 35.834297 Å^3
• 极化表面积: 80.29 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: 0.67
• LOG S: -2.3
• 极化表面积: 80.29 Å^2
• 可自由旋转的化学键: 5