methyl 5-[6-(piperidine-1-carbonyl)pyrazin-2-yl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate

• ChemBase编号: 712779
• 分子式: C18H22N6O3
• 平均质量: 370.40568
• 单一同位素质量: 370.17533859
• SMILES: c1(nn2c(c1)CN(c1nc(C(=O)N3CCCCC3)cnc1)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CC2)c1cncc(n1)C(=O)N1CCCCC1
• InChI: InChI=1S/C18H22N6O3/c1-27-18(26)14-9-13-12-23(7-8-24(13)21-14)16-11-19-10-15(20-16)17(25)22-5-3-2-4-6-22/h9-11H,2-8,12H2,1H3
• InChIKey: SIJAFQCUYCGKBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-[6-(piperidine-1-carbonyl)pyrazin-2-yl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• IUPAC传统名: methyl 5-[6-(piperidine-1-carbonyl)pyrazin-2-yl]-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• 别名: methyl 5-[6-(piperidin-1-ylcarbonyl)pyrazin-2-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxylate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.8647469
• LogD (pH = 7.4): 0.8647479
• Log P: 0.8647479
• 摩尔折射率: 110.2059 cm^3
• 极化性: 36.640114 Å^3
• 极化表面积: 93.45 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.92
• LOG S: -2.69
• 极化表面积: 93.45 Å^2
• 可自由旋转的化学键: 4