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

• ChemBase编号: 749174
• 分子式: C17H18N6O
• 平均质量: 322.36442
• 单一同位素质量: 322.15420923
• SMILES: c1(nn2c(c1)CN(c1ncc(C#N)cc1)CC2)C(=O)N1CCCC1
• Canonical SMILES: N#Cc1ccc(nc1)N1CCn2c(C1)cc(n2)C(=O)N1CCCC1
• InChI: InChI=1S/C17H18N6O/c18-10-13-3-4-16(19-11-13)22-7-8-23-14(12-22)9-15(20-23)17(24)21-5-1-2-6-21/h3-4,9,11H,1-2,5-8,12H2
• InChIKey: OGZDBXBJWMABPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[2-(pyrrolidine-1-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]pyridine-3-carbonitrile
• IUPAC传统名: 6-[2-(pyrrolidine-1-carbonyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]pyridine-3-carbonitrile
• 别名: 6-[2-(pyrrolidin-1-ylcarbonyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-5(4H)-yl]nicotinonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3042293
• LogD (pH = 7.4): 1.3046156
• Log P: 1.3046205
• 摩尔折射率: 101.8301 cm^3
• 极化性: 33.026318 Å^3
• 极化表面积: 78.05 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: 4
• 质子供体: 0
• Log P: 0.52
• LOG S: -2.26
• 极化表面积: 78.05 Å^2
• 可自由旋转的化学键: 2