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

• ChemBase编号: 759398
• 分子式: C12H16N6O2
• 平均质量: 276.29444
• 单一同位素质量: 276.13347378
• SMILES: n1c(noc1C)CN1CCN(C(=O)c2c[nH]nc2)CC1
• Canonical SMILES: Cc1onc(n1)CN1CCN(CC1)C(=O)c1c[nH]nc1
• InChI: InChI=1S/C12H16N6O2/c1-9-15-11(16-20-9)8-17-2-4-18(5-3-17)12(19)10-6-13-14-7-10/h6-7H,2-5,8H2,1H3,(H,13,14)
• InChIKey: WTJIKPLGCAZGCT-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-(1H-pyrazole-4-carbonyl)piperazine
• IUPAC传统名: 1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4-(1H-pyrazole-4-carbonyl)piperazine
• 别名: 1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4-(1H-pyrazol-4-ylcarbonyl)piperazine

理论计算性质

JChem

• Acid pKa: 9.968774
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.43542084
• LogD (pH = 7.4): -0.42018244
• Log P: -0.4188086
• 摩尔折射率: 73.8474 cm^3
• 极化性: 26.55774 Å^3
• 极化表面积: 91.15 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.1
• LOG S: -1.58
• 极化表面积: 91.15 Å^2
• 可自由旋转的化学键: 3