2-{4-[5-(propan-2-yl)-1,2-oxazole-3-carbonyl]piperazin-1-yl}pyrazine

• ChemBase编号: 695587
• 分子式: C15H19N5O2
• 平均质量: 301.34366
• 单一同位素质量: 301.15387487
• SMILES: c1(noc(c1)C(C)C)C(=O)N1CCN(c2nccnc2)CC1
• Canonical SMILES: CC(c1onc(c1)C(=O)N1CCN(CC1)c1nccnc1)C
• InChI: InChI=1S/C15H19N5O2/c1-11(2)13-9-12(18-22-13)15(21)20-7-5-19(6-8-20)14-10-16-3-4-17-14/h3-4,9-11H,5-8H2,1-2H3
• InChIKey: PLJGYWYUKGVTGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[5-(propan-2-yl)-1,2-oxazole-3-carbonyl]piperazin-1-yl}pyrazine
• IUPAC传统名: 2-[4-(5-isopropyl-1,2-oxazole-3-carbonyl)piperazin-1-yl]pyrazine
• 别名: 2-{4-[(5-isopropyl-3-isoxazolyl)carbonyl]-1-piperazinyl}pyrazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0059353
• LogD (pH = 7.4): 1.0060416
• Log P: 1.006043
• 摩尔折射率: 82.6934 cm^3
• 极化性: 30.23944 Å^3
• 极化表面积: 75.36 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: 5
• 质子供体: 0
• Log P: -0.66
• LOG S: -2.14
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 3