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

• ChemBase编号: 359657
• 分子式: C16H24N6O2
• 平均质量: 332.40076
• 单一同位素质量: 332.19607404
• SMILES: c1(C(=O)N2CCN(Cc3nc(on3)C)CC2)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)N1CCN(CC1)Cc1noc(n1)C
• InChI: InChI=1S/C16H24N6O2/c1-4-5-22-12(2)14(10-17-22)16(23)21-8-6-20(7-9-21)11-15-18-13(3)24-19-15/h10H,4-9,11H2,1-3H3
• InChIKey: YSWCTTHUGYRQRU-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-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)piperazine
• IUPAC传统名: 1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4-(5-methyl-1-propylpyrazole-4-carbonyl)piperazine
• 别名: 1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4-[(5-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]piperazine

理论计算性质

JChem

• 极化性: 33.716442 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
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.59946775
• LogD (pH = 7.4): 0.61608034
• Log P: 0.6162963
• 摩尔折射率: 103.4857 cm^3

Provided by Chembridge

• 极化表面积: 80.29 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 0
• Log P: 0.27
• LOG S: -3.17