2,5-dimethyl-3-{4-[3-(5-methylfuran-2-yl)-1H-pyrazole-5-carbonyl]piperazin-1-yl}pyrazine

• ChemBase编号: 434720
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: c1(cc(n[nH]1)c1oc(cc1)C)C(=O)N1CCN(c2nc(cnc2C)C)CC1
• Canonical SMILES: Cc1cnc(c(n1)N1CCN(CC1)C(=O)c1[nH]nc(c1)c1ccc(o1)C)C
• InChI: InChI=1S/C19H22N6O2/c1-12-11-20-14(3)18(21-12)24-6-8-25(9-7-24)19(26)16-10-15(22-23-16)17-5-4-13(2)27-17/h4-5,10-11H,6-9H2,1-3H3,(H,22,23)
• InChIKey: ZOVVZDGKOJERQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,5-dimethyl-3-{4-[3-(5-methylfuran-2-yl)-1H-pyrazole-5-carbonyl]piperazin-1-yl}pyrazine
• IUPAC传统名: 2,5-dimethyl-3-{4-[5-(5-methylfuran-2-yl)-2H-pyrazole-3-carbonyl]piperazin-1-yl}pyrazine
• 别名: 2,5-dimethyl-3-(4-{[3-(5-methyl-2-furyl)-1H-pyrazol-5-yl]carbonyl}-1-piperazinyl)pyrazine

理论计算性质

JChem

• Acid pKa: 8.664608
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.947544
• LogD (pH = 7.4): 0.9259749
• Log P: 0.94839984
• 摩尔折射率: 102.5308 cm^3
• 极化性: 38.68847 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: 5
• 质子供体: 1
• Log P: 0.64
• LOG S: -2.42
• 极化表面积: 91.15 Å^2
• 可自由旋转的化学键: 3