1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4-[1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]piperazine

• ChemBase编号: 631956
• 分子式: C17H26N6O2
• 平均质量: 346.42734
• 单一同位素质量: 346.2117241
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)N1CCN(Cc2nc(on2)C)CC1
• Canonical SMILES: CC(Cc1nn(c(c1)C(=O)N1CCN(CC1)Cc1noc(n1)C)C)C
• InChI: InChI=1S/C17H26N6O2/c1-12(2)9-14-10-15(21(4)19-14)17(24)23-7-5-22(6-8-23)11-16-18-13(3)25-20-16/h10,12H,5-9,11H2,1-4H3
• InChIKey: JVQOLCKLVHOZDD-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-[1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]piperazine
• IUPAC传统名: 1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4-[2-methyl-5-(2-methylpropyl)pyrazole-3-carbonyl]piperazine
• 别名: 1-[(3-isobutyl-1-methyl-1H-pyrazol-5-yl)carbonyl]-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): 1.0533547
• LogD (pH = 7.4): 1.0700564
• Log P: 1.0702735
• 摩尔折射率: 107.3089 cm^3
• 极化性: 35.547375 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: 0.0
• LOG S: -3.04
• 极化表面积: 80.29 Å^2
• 可自由旋转的化学键: 5