4-[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]piperazine-2-carboxylic acid

• ChemBase编号: 705240
• 分子式: C10H16N4O3
• 平均质量: 240.25904
• 单一同位素质量: 240.12224039
• SMILES: n1c(noc1C(C)C)N1CC(C(=O)O)NCC1
• Canonical SMILES: OC(=O)C1NCCN(C1)c1noc(n1)C(C)C
• InChI: InChI=1S/C10H16N4O3/c1-6(2)8-12-10(13-17-8)14-4-3-11-7(5-14)9(15)16/h6-7,11H,3-5H2,1-2H3,(H,15,16)
• InChIKey: ZLVSVZLTDIYNOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]piperazine-2-carboxylic acid
• IUPAC传统名: 4-(5-isopropyl-1,2,4-oxadiazol-3-yl)piperazine-2-carboxylic acid
• 别名: 4-(5-isopropyl-1,2,4-oxadiazol-3-yl)piperazine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.641591
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.5114396
• LogD (pH = 7.4): -1.5223075
• Log P: -1.5114515
• 摩尔折射率: 61.2761 cm^3
• 极化性: 22.673502 Å^3
• 极化表面积: 91.49 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: 2
• Log P: -0.59
• LOG S: -2.52
• 极化表面积: 91.49 Å^2
• 可自由旋转的化学键: 3