3-(4-{5-methyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonyl}piperazin-1-yl)pyrazine-2-carbonitrile

• ChemBase编号: 567554
• 分子式: C17H20N8O
• 平均质量: 352.3937
• 单一同位素质量: 352.1760073
• SMILES: c1(nn2c(c1)CN(CC2)C)C(=O)N1CCN(c2c(C#N)nccn2)CC1
• Canonical SMILES: N#Cc1nccnc1N1CCN(CC1)C(=O)c1nn2c(c1)CN(CC2)C
• InChI: InChI=1S/C17H20N8O/c1-22-4-9-25-13(12-22)10-14(21-25)17(26)24-7-5-23(6-8-24)16-15(11-18)19-2-3-20-16/h2-3,10H,4-9,12H2,1H3
• InChIKey: AYJWQOVLKUGRON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-{5-methyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonyl}piperazin-1-yl)pyrazine-2-carbonitrile
• IUPAC传统名: 3-(4-{5-methyl-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonyl}piperazin-1-yl)pyrazine-2-carbonitrile
• 别名: 3-{4-[(5-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)carbonyl]piperazin-1-yl}pyrazine-2-carbonitrile

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.57360065
• LogD (pH = 7.4): -0.09708121
• Log P: -0.08587945
• 摩尔折射率: 107.8103 cm^3
• 极化性: 35.534954 Å^3
• 极化表面积: 94.18 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -1.6
• LOG S: -1.98
• 极化表面积: 94.18 Å^2
• 可自由旋转的化学键: 2