3-[2-(4-methylpiperazine-1-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]pyrazine-2-carbonitrile

• ChemBase编号: 783617
• 分子式: C17H20N8O
• 平均质量: 352.3937
• 单一同位素质量: 352.1760073
• SMILES: c1(nn2c(c1)CN(c1c(C#N)nccn1)CC2)C(=O)N1CCN(CC1)C
• Canonical SMILES: N#Cc1nccnc1N1CCn2c(C1)cc(n2)C(=O)N1CCN(CC1)C
• InChI: InChI=1S/C17H20N8O/c1-22-4-6-23(7-5-22)17(26)14-10-13-12-24(8-9-25(13)21-14)16-15(11-18)19-2-3-20-16/h2-3,10H,4-9,12H2,1H3
• InChIKey: NXPLCLOOHFEWBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(4-methylpiperazine-1-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]pyrazine-2-carbonitrile
• IUPAC传统名: 3-[2-(4-methylpiperazine-1-carbonyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]pyrazine-2-carbonitrile
• 别名: 3-[2-[(4-methylpiperazin-1-yl)carbonyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-5(4H)-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): -1.262874
• LogD (pH = 7.4): -0.15680997
• Log P: -0.08587945
• 摩尔折射率: 107.8103 cm^3
• 极化性: 35.53476 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: -0.07
• LOG S: -3.28
• 极化表面积: 94.18 Å^2
• 可自由旋转的化学键: 2