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

• ChemBase编号: 391624
• 分子式: C15H21N5O2
• 平均质量: 303.35954
• 单一同位素质量: 303.16952494
• SMILES: C1(C(=O)N2CCN(c3nccnc3)CC2)ON=C(C1)C(C)C
• Canonical SMILES: CC(C1=NOC(C1)C(=O)N1CCN(CC1)c1nccnc1)C
• InChI: InChI=1S/C15H21N5O2/c1-11(2)12-9-13(22-18-12)15(21)20-7-5-19(6-8-20)14-10-16-3-4-17-14/h3-4,10-11,13H,5-9H2,1-2H3
• InChIKey: MQLRFCQCLKIUBS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.361944
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.89986897
• LogD (pH = 7.4): 0.9032426
• Log P: 0.9032858
• 摩尔折射率: 81.8343 cm^3
• 极化性: 31.143665 Å^3
• 极化表面积: 70.92 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: 0.95
• LOG S: -2.22
• 极化表面积: 70.92 Å^2
• 可自由旋转的化学键: 3