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

• ChemBase编号: 839503
• 分子式: C20H25N7O
• 平均质量: 379.4588
• 单一同位素质量: 379.21205846
• SMILES: c1(nn2c(c1)CN(CC2)C(C)C)C(=O)N1CCN(c2ncc(C#N)cc2)CC1
• Canonical SMILES: N#Cc1ccc(nc1)N1CCN(CC1)C(=O)c1nn2c(c1)CN(CC2)C(C)C
• InChI: InChI=1S/C20H25N7O/c1-15(2)26-9-10-27-17(14-26)11-18(23-27)20(28)25-7-5-24(6-8-25)19-4-3-16(12-21)13-22-19/h3-4,11,13,15H,5-10,14H2,1-2H3
• InChIKey: YPPPLQKUXNIAKV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.62088436
• LogD (pH = 7.4): 1.483035
• Log P: 1.5193256
• 摩尔折射率: 119.5066 cm^3
• 极化性: 40.0634 Å^3
• 极化表面积: 81.29 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: -0.07
• LOG S: -3.48
• 极化表面积: 81.29 Å^2
• 可自由旋转的化学键: 3